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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:59:33 UTC

Update Date

2021-09-26 23:02:33 UTC

HMDB ID

HMDB0250847

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dansylglutamyl-glycyl-arginine chloromethyl ketone

Description

Dansylglutamyl-glycyl-arginine chloromethyl ketone belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Dansylglutamyl-glycyl-arginine chloromethyl ketone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dansylglutamyl-glycyl-arginine chloromethyl ketone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dansylglutamyl-glycyl-arginine chloromethyl ketone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112109592D          

 42 43  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
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 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0250847
     RDKit          3D
Dansylglutamyl-glycyl-arginine chloromethyl ketone
 78 79  0  0  0  0  0  0  0  0999 V2000
   -7.1751   -0.0422   -3.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183   -0.7352   -1.9366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1342   -1.9604   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5372    0.5211    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    0.0897    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.0934    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.5942    2.3197 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2082   -0.3278    3.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.9809    2.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3706    3.9994   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1631    2.1228    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 73  1  0
 37 74  1  0
 37 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
M  END

  Mrv1652309112109592D          

 42 43  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250847

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(O)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C26H36ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,33H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)

> <INCHI_KEY>
LDMSFLLWFAFZAF-UHFFFAOYSA-N

> <FORMULA>
C26H36ClN7O7S

> <MOLECULAR_WEIGHT>
626.13

> <EXACT_MASS>
625.2085454

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.58178384845496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamoyl)methyl]carbamoyl}-4-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.7923264485362247

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.853803818565153

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.368349318686293

> <JCHEM_PKA_STRONGEST_BASIC>
11.18985845932152

> <JCHEM_POLAR_SURFACE_AREA>
226.38

> <JCHEM_REFRACTIVITY>
156.89849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamoyl)methyl]carbamoyl}-4-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250847
     RDKit          3D
Dansylglutamyl-glycyl-arginine chloromethyl ketone
 78 79  0  0  0  0  0  0  0  0999 V2000
   -7.1751   -0.0422   -3.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183   -0.7352   -1.9366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1342   -1.9604   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -0.3180   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    0.1102    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903    0.5156    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    0.5211    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    0.0897    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.0934    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.5942    2.3197 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2082   -0.3278    3.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.9809    2.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    0.3992    2.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.9730    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.3596    2.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    3.2865    1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    4.4861    2.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    5.3729    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    4.6402    3.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.1396    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -1.0942    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.7083    2.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.0939    2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.0005    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -1.7822    1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -1.1598    0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -2.1337   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -1.6885   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -0.4839   -2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.7663   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.8534   -2.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    2.2496   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    3.2997   -2.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865    1.6931   -0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -3.4053   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -3.3415    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -4.6355   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.8363   -0.3258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -0.3350   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -0.7447   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.7371   -1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.3086   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098    0.2897   -3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.7645   -3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113   -0.7970   -3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2386   -2.3396   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939   -2.7668   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0824   -1.7613   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5781    0.1130    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    0.8562    2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    0.8351    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.3669    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.5414    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    2.6622    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    1.9346    3.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.8872    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    3.8271    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    5.2487    4.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.7203    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    0.5608    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.6605    3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.6019   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -2.5103   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -2.5609   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.5324   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -0.2998   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.6932   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.0806   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    0.7635   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    3.4065   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706    3.9994   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    0.8375   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    2.1228    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -4.4789   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -5.1510   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.3614   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -1.0815   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.0525   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 27 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
  9 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  4  1  0
 42  8  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 37 74  1  0
 37 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       4.001  -0.770   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       3.231  -2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.771   0.564   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      13.337  -1.540   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      20.005  -0.770   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      22.673  -0.770   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      21.339  -3.080   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   42 Cl   UNK     0      13.337   3.080   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0250847
HETATM    1  C1  UNL     1      -7.175  -0.042  -3.205  1.00  0.00           C  
HETATM    2  N1  UNL     1      -7.318  -0.735  -1.937  1.00  0.00           N  
HETATM    3  C2  UNL     1      -8.134  -1.960  -1.955  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.726  -0.318  -0.722  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.497   0.110   0.343  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.890   0.516   1.514  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.537   0.521   1.695  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.746   0.090   0.625  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.363   0.093   0.815  1.00  0.00           C  
HETATM   10  S1  UNL     1      -2.649   0.594   2.320  1.00  0.00           S  
HETATM   11  O1  UNL     1      -3.208  -0.328   3.402  1.00  0.00           O  
HETATM   12  O2  UNL     1      -3.081   1.981   2.720  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.972   0.399   2.291  1.00  0.00           N  
HETATM   14  C9  UNL     1      -0.119   0.973   1.517  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.177   2.360   2.542  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.967   3.287   1.737  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.413   4.486   2.472  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.074   5.373   1.905  1.00  0.00           O  
HETATM   19  O4  UNL     1       1.099   4.640   3.808  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.249   0.140   1.931  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.035  -1.094   1.985  1.00  0.00           O  
HETATM   22  N3  UNL     1       2.435   0.708   2.187  1.00  0.00           N  
HETATM   23  C14 UNL     1       3.609  -0.094   2.559  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.990  -1.000   1.487  1.00  0.00           C  
HETATM   25  O6  UNL     1       5.008  -1.782   1.702  1.00  0.00           O  
HETATM   26  N4  UNL     1       3.400  -1.160   0.215  1.00  0.00           N  
HETATM   27  C16 UNL     1       3.935  -2.134  -0.709  1.00  0.00           C  
HETATM   28  C17 UNL     1       3.940  -1.689  -2.125  1.00  0.00           C  
HETATM   29  C18 UNL     1       4.720  -0.484  -2.462  1.00  0.00           C  
HETATM   30  C19 UNL     1       4.289   0.766  -1.784  1.00  0.00           C  
HETATM   31  N5  UNL     1       5.150   1.853  -2.299  1.00  0.00           N  
HETATM   32  C20 UNL     1       6.153   2.250  -1.614  1.00  0.00           C  
HETATM   33  N6  UNL     1       6.963   3.300  -2.142  1.00  0.00           N  
HETATM   34  N7  UNL     1       6.487   1.693  -0.353  1.00  0.00           N  
HETATM   35  C21 UNL     1       3.079  -3.405  -0.619  1.00  0.00           C  
HETATM   36  O7  UNL     1       2.106  -3.341   0.132  1.00  0.00           O  
HETATM   37  C22 UNL     1       3.356  -4.635  -1.358  1.00  0.00           C  
HETATM   38 CL1  UNL     1       4.215  -5.836  -0.326  1.00  0.00          CL  
HETATM   39  C23 UNL     1      -2.593  -0.335  -0.247  1.00  0.00           C  
HETATM   40  C24 UNL     1      -3.202  -0.745  -1.436  1.00  0.00           C  
HETATM   41  C25 UNL     1      -4.568  -0.737  -1.591  1.00  0.00           C  
HETATM   42  C26 UNL     1      -5.360  -0.309  -0.530  1.00  0.00           C  
HETATM   43  H1  UNL     1      -8.210   0.290  -3.475  1.00  0.00           H  
HETATM   44  H2  UNL     1      -6.446   0.764  -3.185  1.00  0.00           H  
HETATM   45  H3  UNL     1      -6.911  -0.797  -3.978  1.00  0.00           H  
HETATM   46  H4  UNL     1      -8.239  -2.340  -2.977  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.594  -2.767  -1.371  1.00  0.00           H  
HETATM   48  H6  UNL     1      -9.082  -1.761  -1.451  1.00  0.00           H  
HETATM   49  H7  UNL     1      -8.578   0.113   0.221  1.00  0.00           H  
HETATM   50  H8  UNL     1      -7.494   0.856   2.358  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.071   0.835   2.613  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.637  -0.367   2.944  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.407   1.541   0.809  1.00  0.00           H  
HETATM   54  H12 UNL     1      -0.847   2.662   2.667  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.643   1.935   3.368  1.00  0.00           H  
HETATM   56  H14 UNL     1       1.613   2.887   0.974  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.177   3.827   0.980  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.310   5.249   4.027  1.00  0.00           H  
HETATM   59  H17 UNL     1       2.658   1.720   2.189  1.00  0.00           H  
HETATM   60  H18 UNL     1       4.479   0.561   2.779  1.00  0.00           H  
HETATM   61  H19 UNL     1       3.299  -0.660   3.474  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.592  -0.602  -0.111  1.00  0.00           H  
HETATM   63  H21 UNL     1       4.935  -2.510  -0.363  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.252  -2.561  -2.796  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.864  -1.532  -2.480  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.715  -0.300  -3.571  1.00  0.00           H  
HETATM   67  H25 UNL     1       5.793  -0.693  -2.145  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.256   1.081  -1.998  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.422   0.763  -0.688  1.00  0.00           H  
HETATM   70  H28 UNL     1       7.168   3.406  -3.155  1.00  0.00           H  
HETATM   71  H29 UNL     1       7.371   3.999  -1.485  1.00  0.00           H  
HETATM   72  H30 UNL     1       7.071   0.837  -0.274  1.00  0.00           H  
HETATM   73  H31 UNL     1       6.163   2.123   0.552  1.00  0.00           H  
HETATM   74  H32 UNL     1       3.954  -4.479  -2.283  1.00  0.00           H  
HETATM   75  H33 UNL     1       2.409  -5.151  -1.693  1.00  0.00           H  
HETATM   76  H34 UNL     1      -1.526  -0.361  -0.187  1.00  0.00           H  
HETATM   77  H35 UNL     1      -2.584  -1.082  -2.276  1.00  0.00           H  
HETATM   78  H36 UNL     1      -5.038  -1.052  -2.505  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4
CONECT    3   46   47   48
CONECT    4    5    5   42
CONECT    5    6   49
CONECT    6    7    7   50
CONECT    7    8   51
CONECT    8    9    9   42
CONECT    9   10   39
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   52
CONECT   14   15   20   53
CONECT   15   16   54   55
CONECT   16   17   56   57
CONECT   17   18   18   19
CONECT   19   58
CONECT   20   21   21   22
CONECT   22   23   59
CONECT   23   24   60   61
CONECT   24   25   25   26
CONECT   26   27   62
CONECT   27   28   35   63
CONECT   28   29   64   65
CONECT   29   30   66   67
CONECT   30   31   68   69
CONECT   31   32   32
CONECT   32   33   34
CONECT   33   70   71
CONECT   34   72   73
CONECT   35   36   36   37
CONECT   37   38   74   75
CONECT   39   40   40   76
CONECT   40   41   77
CONECT   41   42   42   78
END

HMDB0250847
     RDKit          3D
Dansylglutamyl-glycyl-arginine chloromethyl ketone
 78 79  0  0  0  0  0  0  0  0999 V2000
   -7.1751   -0.0422   -3.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3183   -0.7352   -1.9366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1342   -1.9604   -1.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7262   -0.3180   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4968    0.1102    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903    0.5156    1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372    0.5211    1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461    0.0897    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628    0.0934    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.5942    2.3197 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2082   -0.3278    3.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.9809    2.7203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    0.3992    2.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    0.9730    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    2.3596    2.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    3.2865    1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    4.4861    2.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    5.3729    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    4.6402    3.8079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.1396    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347   -1.0942    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.7083    2.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -0.0939    2.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.0005    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -1.7822    1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -1.1598    0.2155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -2.1337   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -1.6885   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204   -0.4839   -2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.7663   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    1.8534   -2.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    2.2496   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9629    3.2997   -2.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865    1.6931   -0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -3.4053   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -3.3415    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -4.6355   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.8363   -0.3258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -0.3350   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2019   -0.7447   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.7371   -1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3603   -0.3086   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2098    0.2897   -3.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458    0.7645   -3.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9113   -0.7970   -3.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2386   -2.3396   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5939   -2.7668   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0824   -1.7613   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5781    0.1130    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4945    0.8562    2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    0.8351    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365   -0.3669    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.5414    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467    2.6622    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    1.9346    3.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    2.8872    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765    3.8271    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    5.2487    4.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.7203    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    0.5608    2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.6605    3.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -0.6019   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -2.5103   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -2.5609   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.5324   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -0.2998   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -0.6932   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    1.0806   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    0.7635   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    3.4065   -3.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706    3.9994   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0706    0.8375   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631    2.1228    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541   -4.4789   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -5.1510   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263   -0.3614   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -1.0815   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0379   -1.0525   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 27 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
  9 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42  4  1  0
 42  8  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  6 50  1  0
  7 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 19 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 37 74  1  0
 37 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆ClN₇O₇S

Average Molecular Weight

626.13

Monoisotopic Molecular Weight

625.2085454

IUPAC Name

4-{[({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamoyl)methyl]carbamoyl}-4-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid

Traditional Name

4-{[({1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamoyl)methyl]carbamoyl}-4-[5-(dimethylamino)naphthalene-1-sulfonamido]butanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(O)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl

InChI Identifier

InChI=1S/C26H36ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,33H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)

InChI Key

LDMSFLLWFAFZAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
1-naphthalene sulfonamide
Naphthalene sulfonamide
1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
Gamma amino acid or derivatives
Naphthalene
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Organosulfonic acid amide
Benzenoid
Alpha-haloketone
Alpha-chloroketone
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Tertiary amine
Amino acid
Guanidine
Ketone
Amino acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidamide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl halide
Organic oxide
Organic oxygen compound
Imine
Alkyl chloride
Carbonyl group
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.01	ALOGPS
logP	-1.8	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	11.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.38 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	156.9 m³·mol⁻¹	ChemAxon
Polarizability	62.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.933	30932474
DeepCCS	[M-H]-	224.537	30932474
DeepCCS	[M-2H]-	257.575	30932474
DeepCCS	[M+Na]+	232.845	30932474
AllCCS	[M+H]+	234.7	32859911
AllCCS	[M+H-H2O]+	233.9	32859911
AllCCS	[M+NH4]+	235.3	32859911
AllCCS	[M+Na]+	235.5	32859911
AllCCS	[M-H]-	226.2	32859911
AllCCS	[M+Na-2H]-	228.9	32859911
AllCCS	[M+HCOO]-	232.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dansylglutamyl-glycyl-arginine chloromethyl ketone	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(O)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl	6781.8	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(O)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl	3719.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(CCC(O)=O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl	5710.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C=CC=C12	5245.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C=CC=C12	4606.1	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)C=CC=C12	9376.8	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5187.6	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4640.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9392.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	5354.0	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	4662.4	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	8939.2	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5201.0	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4837.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9230.9	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5189.2	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4742.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9200.9	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5104.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4714.9	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9272.5	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	5444.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	4657.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	8471.1	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5271.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4877.1	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8897.2	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5264.8	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4803.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8857.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5210.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4773.4	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8927.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	5233.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	4856.9	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	8874.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C=CC=C12	5159.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C=CC=C12	4701.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)C=CC=C12	9247.8	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5113.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4955.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9175.6	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5064.2	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4930.4	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9236.2	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5028.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4842.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9212.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	5222.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	4767.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	8925.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5070.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4936.4	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	9226.8	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5074.1	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4846.5	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	9200.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5021.2	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4820.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)C=CC=C12	9263.6	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	5428.4	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	4558.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	9070.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5250.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4778.9	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9350.6	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5259.0	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4645.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9324.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	5276.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	4594.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	8668.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5076.0	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4969.5	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8523.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5075.2	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4842.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8460.0	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5025.8	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4822.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8524.9	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	5039.1	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	4910.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	8476.0	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4946.8	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5036.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8822.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4904.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5015.9	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8882.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4864.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4886.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8837.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	5466.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	4493.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	8125.6	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5270.2	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4792.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8660.5	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5296.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4633.4	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8609.5	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5101.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4845.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8998.0	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5208.0	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4647.3	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8664.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	5254.1	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	4696.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)=C(CCl)O[Si](C)(C)C)C=CC=C12	8622.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5130.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4868.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8940.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #23	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5063.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #23	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4885.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #23	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8996.0	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #24	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5049.0	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #24	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4729.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #24	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8954.5	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #25	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	5380.2	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #25	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	4607.3	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #25	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	7992.2	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #26	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5196.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #26	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4870.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #26	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8534.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #27	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5198.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #27	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4741.4	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #27	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8484.0	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #28	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5110.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #28	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4722.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #28	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8551.6	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #29	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	5156.4	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #29	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	4807.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #29	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	8499.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5102.8	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4678.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8954.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #30	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5071.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #30	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4939.1	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #30	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8808.5	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #31	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4998.6	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #31	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4924.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #31	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8874.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #32	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4951.4	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #32	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4792.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #32	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8830.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #33	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5278.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #33	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4843.1	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #33	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	7944.9	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #34	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5292.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #34	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4729.1	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #34	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	7861.2	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #35	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5241.2	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #35	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4709.5	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #35	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	7928.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #36	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	5188.6	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #36	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	4829.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #36	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)C=CC=C12	7740.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #37	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5112.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #37	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4984.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #37	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8463.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #38	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5064.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #38	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4962.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #38	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8524.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #39	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5090.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #39	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5051.5	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #39	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8491.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5034.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4686.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	9009.9	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #40	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5026.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #40	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4848.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #40	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8466.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #41	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5071.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #41	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4944.4	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #41	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8430.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #42	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	5040.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #42	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	4917.4	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #42	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)CCl)[Si](C)(C)C)C=CC=C12	8492.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #43	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4922.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #43	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5020.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #43	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8820.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	5158.1	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	4705.3	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C)C(=CCl)O[Si](C)(C)C)C=CC=C12	8530.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5036.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4919.9	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8860.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	5010.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4777.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8819.5	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4930.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	4758.9	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	8884.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	5262.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	4701.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,3TMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)C(=O)CCl)C=CC=C12	7915.7	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	5761.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	5060.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	8998.2	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5649.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5103.5	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #10	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	8989.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	5791.8	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	5107.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #11	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	8556.6	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5675.1	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5286.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #12	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	8879.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5669.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5166.9	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #13	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	8844.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5569.0	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5169.2	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #14	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	8885.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	5885.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	5129.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #15	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	7925.0	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5738.4	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5340.7	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #16	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	8557.8	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5730.3	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5222.5	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #17	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	8501.9	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5657.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5211.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #18	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	8537.5	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	5722.8	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	5260.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #19	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	8506.1	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	5663.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	5167.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	8870.0	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5606.0	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5383.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #20	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	8855.3	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5546.5	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5379.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #21	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	8887.2	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5492.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5248.8	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #22	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	8851.6	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	5720.8	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	5227.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #3	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)C(=O)CCl)C=CC=C12	8538.8	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5608.7	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5392.1	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #4	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	8886.0	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5613.8	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5273.9	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #5	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)NC(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	8844.6	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5553.9	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	5266.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #6	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)N(C(CCCN=C(N)N)C(=O)CCl)[Si](C)(C)C(C)(C)C)C=CC=C12	8881.1	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)=C(CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	5877.6	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)=C(CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	4990.6	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #7	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N[Si](C)(C)C(C)(C)C)=C(CCl)O[Si](C)(C)C(C)(C)C)C=CC=C12	8678.4	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5743.4	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5213.0	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #8	CN(C)C1=CC=CC2=C(S(=O)(=O)N(C(CCC(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	9001.9	Standard polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5740.4	Semi standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	5068.5	Standard non polar	33892256
Dansylglutamyl-glycyl-arginine chloromethyl ketone,2TBDMS,isomer #9	CN(C)C1=CC=CC2=C(S(=O)(=O)NC(CCC(=O)O)C(=O)N(CC(=O)NC(CCCN=C(N)N)=C(CCl)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	8966.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone 10V, Positive-QTOF	splash10-004i-0100019000-65e64c7cbb7214d81998	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone 20V, Positive-QTOF	splash10-05fr-0915000000-05fa8b6b4d0b5e19b0eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone 40V, Positive-QTOF	splash10-00di-3901000000-e95341358d07a7cd896e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone 10V, Negative-QTOF	splash10-00di-2000039000-e9a0f6f3c3c7c2fe7080	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone 20V, Negative-QTOF	splash10-008c-9311032000-d4875f14ebb2eec36637	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansylglutamyl-glycyl-arginine chloromethyl ketone 40V, Negative-QTOF	splash10-0006-9212020000-42b11e693137131f4457	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10702047

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21947226

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dansylglutamyl-glycyl-arginine chloromethyl ketone (HMDB0250847)

MOL for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

3D MOL for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

3D SDF for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

3D-SDF for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

PDB for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

3D PDB for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

SMILES for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

INCHI for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

Structure for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

3D Structure for HMDB0250847 (Dansylglutamyl-glycyl-arginine chloromethyl ketone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra