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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:44:44 UTC

Update Date

2021-09-26 23:14:14 UTC

HMDB ID

HMDB0257707

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid

Description

5-carbamimidamido-2-[(2-{[hydroxy(phenyl)methylidene]amino}ethyl)amino]pentanoic acid belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 5-carbamimidamido-2-[(2-{[hydroxy(phenyl)methylidene]amino}ethyl)amino]pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-(2-benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid 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

HMDB0257707
     RDKit          3D
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid
 46 46  0  0  0  0  0  0  0  0999 V2000
    6.2998    1.2811   -1.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.4430   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    2.0996    0.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.9955   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.3191   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.9206   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.8248    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.1218   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.0863    1.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.4499    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.5493    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.8778    1.9460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -1.2841    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.2483    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -0.5818    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810   -0.7631   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -0.1476   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    0.7074   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    0.8975    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2690    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    1.2416   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    2.2519    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.4509   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    0.4986   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    1.9849   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    1.7771    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    2.8973    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    0.9616   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -0.0511   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.6900   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.4208   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.4363    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -1.9007    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -0.7404   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.5173    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.9648    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -1.8898    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.1863    3.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -2.6516    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.0582    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.4261   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -0.2794   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7236    1.1963   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    1.5516    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    0.4282    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.2484   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
M  END


  Mrv1652309112120452D          

 23 23  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257707

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O3/c16-15(17)20-8-4-7-12(14(22)23)18-9-10-19-13(21)11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10H2,(H,19,21)(H,22,23)(H4,16,17,20)

> <INCHI_KEY>
MBLBNYZSCFZQHW-UHFFFAOYSA-N

> <FORMULA>
C15H23N5O3

> <MOLECULAR_WEIGHT>
321.381

> <EXACT_MASS>
321.180089621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94204802775282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-2-{[2-(phenylformamido)ethyl]amino}pentanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.9658883889722674

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.991728970086335

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6132091580239036

> <JCHEM_PKA_STRONGEST_BASIC>
11.726326973488016

> <JCHEM_POLAR_SURFACE_AREA>
142.82999999999998

> <JCHEM_REFRACTIVITY>
86.46900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-2-{[2-(phenylformamido)ethyl]amino}pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257707
     RDKit          3D
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid
 46 46  0  0  0  0  0  0  0  0999 V2000
    6.2998    1.2811   -1.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.4430   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    2.0996    0.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.9955   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.3191   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.9206   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.8248    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.1218   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.0863    1.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.4499    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.5493    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.8778    1.9460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -1.2841    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.2483    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -0.5818    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810   -0.7631   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -0.1476   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    0.7074   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    0.8975    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2690    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    1.2416   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    2.2519    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.4509   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    0.4986   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    1.9849   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    1.7771    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    2.8973    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    0.9616   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -0.0511   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.6900   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.4208   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.4363    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -1.9007    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -0.7404   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.5173    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.9648    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -1.8898    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.1863    3.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -2.6516    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.0582    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.4261   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -0.2794   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7236    1.1963   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    1.5516    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    0.4282    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.2484   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  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      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      16.004   4.620   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      14.670   2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0257707
HETATM    1  N1  UNL     1       6.300   1.281  -1.642  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.642   1.443  -0.408  1.00  0.00           C  
HETATM    3  N2  UNL     1       6.270   2.100   0.677  1.00  0.00           N  
HETATM    4  N3  UNL     1       4.453   0.995  -0.253  1.00  0.00           N  
HETATM    5  C2  UNL     1       3.797   0.319  -1.372  1.00  0.00           C  
HETATM    6  C3  UNL     1       3.139  -0.921  -0.890  1.00  0.00           C  
HETATM    7  C4  UNL     1       2.110  -0.825   0.173  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.873  -0.122  -0.148  1.00  0.00           C  
HETATM    9  N4  UNL     1      -0.037  -0.086   1.049  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.371  -1.450   1.348  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.450  -1.549   2.414  1.00  0.00           C  
HETATM   12  N5  UNL     1      -2.639  -0.878   1.946  1.00  0.00           N  
HETATM   13  C8  UNL     1      -3.313  -1.284   0.777  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.901  -2.248   0.097  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.505  -0.582   0.346  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.981  -0.763  -0.951  1.00  0.00           C  
HETATM   17  C11 UNL     1      -6.107  -0.148  -1.439  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.824   0.707  -0.609  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.375   0.898   0.662  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.236   0.269   1.142  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.922   1.242  -0.688  1.00  0.00           C  
HETATM   22  O2  UNL     1       1.095   2.252   0.050  1.00  0.00           O  
HETATM   23  O3  UNL     1       0.763   1.451  -2.047  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.957   0.499  -1.859  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.136   1.985  -2.418  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.229   1.777   0.995  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.842   2.897   1.198  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.182   0.962  -1.971  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.625  -0.051  -2.081  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.929  -1.690  -0.594  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.701  -1.421  -1.824  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.592  -0.436   1.138  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.852  -1.901   0.516  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.249  -0.740  -0.867  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.853   0.517   0.825  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.658  -1.965   0.441  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.538  -1.890   1.842  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.101  -1.186   3.381  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.640  -2.652   2.550  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.983  -0.058   2.524  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.430  -1.426  -1.611  1.00  0.00           H  
HETATM   42  H19 UNL     1      -6.484  -0.279  -2.439  1.00  0.00           H  
HETATM   43  H20 UNL     1      -7.724   1.196  -1.005  1.00  0.00           H  
HETATM   44  H21 UNL     1      -6.907   1.552   1.326  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.889   0.428   2.162  1.00  0.00           H  
HETATM   46  H23 UNL     1       1.207   2.248  -2.463  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    4    4
CONECT    3   26   27
CONECT    4    5
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   21   34
CONECT    9   10   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   43
CONECT   19   20   20   44
CONECT   20   45
CONECT   21   22   22   23
CONECT   23   46
END

HMDB0257707
     RDKit          3D
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid
 46 46  0  0  0  0  0  0  0  0999 V2000
    6.2998    1.2811   -1.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    1.4430   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    2.0996    0.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.9955   -0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974    0.3191   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.9206   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101   -0.8248    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8735   -0.1218   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.0863    1.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.4499    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -1.5493    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.8778    1.9460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -1.2841    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -2.2483    0.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -0.5818    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810   -0.7631   -0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -0.1476   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240    0.7074   -0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    0.8975    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    0.2690    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    1.2416   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0949    2.2519    0.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.4509   -2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9568    0.4986   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    1.9849   -2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    1.7771    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    2.8973    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    0.9616   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -0.0511   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.6900   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.4208   -1.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921   -0.4363    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -1.9007    0.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -0.7404   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.5173    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.9648    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -1.8898    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -1.1863    3.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -2.6516    2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835   -0.0582    2.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.4261   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836   -0.2794   -2.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7236    1.1963   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9071    1.5516    1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893    0.4282    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.2484   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 20 15  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Carbamimidamido-2-[(2-{[hydroxy(phenyl)methylidene]amino}ethyl)amino]pentanoate	Generator
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoate	Generator

Chemical Formula

C₁₅H₂₃N₅O₃

Average Molecular Weight

321.381

Monoisotopic Molecular Weight

321.180089621

IUPAC Name

5-[(diaminomethylidene)amino]-2-{[2-(phenylformamido)ethyl]amino}pentanoic acid

Traditional Name

5-[(diaminomethylidene)amino]-2-{[2-(phenylformamido)ethyl]amino}pentanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H23N5O3/c16-15(17)20-8-4-7-12(14(22)23)18-9-10-19-13(21)11-5-2-1-3-6-11/h1-3,5-6,12,18H,4,7-10H2,(H,19,21)(H,22,23)(H4,16,17,20)

InChI Key

MBLBNYZSCFZQHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
Alpha-amino acid
Monocyclic benzene moiety
Benzenoid
Guanidine
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Imine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	-1.8	ALOGPS
logP	-2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	11.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.47 m³·mol⁻¹	ChemAxon
Polarizability	34.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	172.142	30932474
DeepCCS	[M-H]-	169.784	30932474
DeepCCS	[M-2H]-	202.671	30932474
DeepCCS	[M+Na]+	178.235	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid	NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(O)=O	3950.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid	NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(O)=O	2510.6	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid	NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(O)=O	3416.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	3145.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	2675.5	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C	4935.5	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3077.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2793.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	5207.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2997.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2641.5	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	5119.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	3321.6	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	2725.1	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C	4847.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	3255.4	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2900.7	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C	4969.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3239.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2877.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	5065.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	3183.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	2703.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #7	C[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O	5011.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #8	C[Si](C)(C)N(CCN(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3072.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #8	C[Si](C)(C)N(CCN(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	2817.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TMS,isomer #8	C[Si](C)(C)N(CCN(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	5220.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3215.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2565.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	4425.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #10	C[Si](C)(C)N(CCNC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3140.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #10	C[Si](C)(C)N(CCNC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	2785.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #10	C[Si](C)(C)N(CCNC(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	4786.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3159.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2742.6	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #11	C[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4841.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NCCNC(=O)C1=CC=CC=C1	3132.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NCCNC(=O)C1=CC=CC=C1	2760.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NCCNC(=O)C1=CC=CC=C1	4707.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3175.3	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2760.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	4826.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3082.7	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2615.5	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4724.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3015.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2720.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4983.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3261.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2806.6	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4356.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3287.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	2735.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4613.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	3274.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	2582.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N[Si](C)(C)C	4554.2	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #9	C[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3233.6	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #9	C[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2931.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TMS,isomer #9	C[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	4839.5	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3170.7	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2689.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3989.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3247.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2618.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #10	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4348.5	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #11	C[Si](C)(C)N(CCN(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3167.6	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #11	C[Si](C)(C)N(CCN(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	2819.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #11	C[Si](C)(C)N(CCN(C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	4652.7	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	3233.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	2644.1	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N[Si](C)(C)C	4273.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	3184.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	2537.1	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N[Si](C)(C)C	4180.9	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3191.6	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2825.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	4635.9	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3063.5	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2720.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	4544.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3105.4	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2677.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4619.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3258.7	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3004.7	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #7	C[Si](C)(C)N(C(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3933.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3257.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2846.5	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4178.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3160.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2730.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TMS,isomer #9	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	4122.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NCCNC(=O)C1=CC=CC=C1	3183.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NCCNC(=O)C1=CC=CC=C1	2915.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NCCNC(=O)C1=CC=CC=C1	3604.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3204.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2776.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3877.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3110.3	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2701.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3790.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3188.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2608.1	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #4	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	4050.7	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3172.7	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2785.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4479.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #6	C[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3277.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #6	C[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3038.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #6	C[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3803.5	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #7	C[Si](C)(C)N(CCNC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3190.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #7	C[Si](C)(C)N(CCNC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	2946.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #7	C[Si](C)(C)N(CCNC(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3743.2	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3197.5	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2780.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TMS,isomer #8	C[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3979.7	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3264.7	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	2979.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C	3512.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3154.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	2922.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C	3442.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3173.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2775.1	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #3	C[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3681.7	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #4	C[Si](C)(C)N(CCN(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3257.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #4	C[Si](C)(C)N(CCN(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	2988.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,6TMS,isomer #4	C[Si](C)(C)N(CCN(C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)C1=CC=CC=C1	3623.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3249.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	2982.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3386.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3553.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3070.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	4921.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3521.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3201.8	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5170.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3446.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3086.6	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5089.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	3712.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	3029.8	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N[Si](C)(C)C(C)(C)C	4650.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3633.5	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3244.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(N)=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4927.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3670.5	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3191.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	5032.6	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3593.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3050.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	4985.6	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3532.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3167.8	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCN(C(CCCN=C(N)N)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	5197.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3806.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3092.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4363.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCNC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3735.5	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCNC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3323.8	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(CCNC(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	4806.9	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3802.5	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3234.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4879.5	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCNC(=O)C1=CC=CC=C1	3769.7	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCNC(=O)C1=CC=CC=C1	3331.6	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCNC(=O)C1=CC=CC=C1	4751.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3769.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3281.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4861.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3685.5	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3186.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4785.7	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3684.4	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3313.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5008.9	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3868.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4296.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3917.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3188.7	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4509.9	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3834.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	3101.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N[Si](C)(C)C(C)(C)C	4465.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3856.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3410.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4848.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3954.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3426.7	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4077.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4043.4	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3267.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4376.2	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCN(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	4006.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCN(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	3487.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(CCN(C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)C1=CC=CC=C1	4767.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4009.3	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3296.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4294.6	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3928.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3228.0	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4238.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4006.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3511.6	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4735.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3861.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3437.7	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4674.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3919.6	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.5	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(N)=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4742.7	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4031.2	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3637.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=NCCCC(NCCNC(=O)C1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4024.5	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4071.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3492.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4229.0	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3936.4	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3442.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4188.7	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCNC(=O)C1=CC=CC=C1	4109.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCNC(=O)C1=CC=CC=C1	3747.9	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCCNC(=O)C1=CC=CC=C1	3824.4	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4157.3	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3616.2	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCNC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4025.3	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4032.9	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3568.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=NCCCC(NCCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3966.8	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4150.8	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3437.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4175.2	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4146.0	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3613.4	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4677.9	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4251.3	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3793.7	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCNC(=O)C1=CC=CC=C1)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3964.1	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCNC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	4108.7	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCNC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3760.8	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCNC(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)C1=CC=CC=C1	3926.2	Standard polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4193.1	Semi standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3597.3	Standard non polar	33892256
(2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=NCCCC(C(=O)O)N(CCN(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4107.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2920000000-e9b1d5a2b678f8c4cda1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	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

13565795

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 (2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid (HMDB0257707)

MOL for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D MOL for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D SDF for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D-SDF for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

PDB for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D PDB for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

SMILES for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

INCHI for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

Structure for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

3D Structure for HMDB0257707 ((2S)-2-(2-Benzamidoethylamino)-5-(diaminomethylideneamino)pentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra