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Showing metabocard for (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (HMDB0260127)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 23:39:30 UTC
Update Date2021-09-26 23:18:04 UTC
HMDB IDHMDB0260127
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Description2-({2-[(2-{[(azepan-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-(1-formyl-1H-indol-3-yl)-1-hydroxypropylidene}amino)-3-(1H-indol-3-yl)propanoic acid 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 very few articles have been published on 2-({2-[(2-{[(azepan-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-(1-formyl-1H-indol-3-yl)-1-hydroxypropylidene}amino)-3-(1H-indol-3-yl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2-[[(2r)-2-[[(2s)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1h-indol-3-yl)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0260127 ((2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid)


  Mrv1652309122101392D          

 48 52  0  0  0  0            999 V2000
    6.9734    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0260127 ((2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid)

HMDB0260127
     RDKit          3D
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3...
 92 96  0  0  0  0  0  0  0  0999 V2000
    4.1494    1.3018    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.0300    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    0.0678    4.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.1357    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    0.2670    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 45  2  0
 35 46  1  0
 46 47  2  0
 46 48  1  0
 15  9  1  0
 31 21  1  0
 45 37  1  0
 31 26  1  0
 45 40  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 18 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 22 76  1  0
 24 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 42 89  1  0
 43 90  1  0
 44 91  1  0
 48 92  1  0
M  END
Download

3D SDF for HMDB0260127 ((2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid)


  Mrv1652309122101392D          

 48 52  0  0  0  0            999 V2000
    6.9734    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -2.9211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -5.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958   -4.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -2.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -3.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721   -0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313   -1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3013   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6027   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1902   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3744   -2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7696   -2.2288    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 27 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260127

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N6O6/c1-23(2)17-29(40-36(48)41-15-9-3-4-10-16-41)33(44)38-30(19-25-21-42(22-43)32-14-8-6-12-27(25)32)34(45)39-31(35(46)47)18-24-20-37-28-13-7-5-11-26(24)28/h5-8,11-14,20-23,29-31,37H,3-4,9-10,15-19H2,1-2H3,(H,38,44)(H,39,45)(H,40,48)(H,46,47)

> <INCHI_KEY>
QHSRPPJQBFQWSC-UHFFFAOYSA-N

> <FORMULA>
C36H44N6O6

> <MOLECULAR_WEIGHT>
656.784

> <EXACT_MASS>
656.332233161

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.0405055425109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[(azepane-1-carbonyl)amino]-4-methylpentanamido}-3-(1-formyl-1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.611235967

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.46357575394331

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.835639611043943

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9239808883613313

> <JCHEM_POLAR_SURFACE_AREA>
165.63

> <JCHEM_REFRACTIVITY>
179.61340000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[2-(azepane-1-carbonylamino)-4-methylpentanamido]-3-(1-formylindol-3-yl)propanamido}-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0260127 ((2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid)

HMDB0260127
     RDKit          3D
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3...
 92 96  0  0  0  0  0  0  0  0999 V2000
    4.1494    1.3018    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.0300    2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500    0.0678    4.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    0.1357    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    0.2670    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891   -0.8694   -0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -0.7984   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    0.3448   -1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -1.9263   -1.8377 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -3.2580   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528   -3.5798   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -3.1793   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -3.4516   -1.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2705   -2.1841   -2.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -1.6495   -2.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651    0.4150    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -0.3940   -0.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    1.4389    0.8364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.6628    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    3.0662    0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364    3.7090   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291    4.6409   -0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    5.0013   -2.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736    5.9318   -2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    6.1955   -3.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    4.2753   -2.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    4.2421   -4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845    3.4111   -4.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    2.6045   -4.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    2.6362   -2.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    3.4730   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    1.0074    1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.3296    2.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    1.1401    1.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.4579    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544   -0.2247    1.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -1.1575    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120   -0.9115   -0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6204   -1.9520   -1.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2887   -2.8740   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -4.1033   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609   -4.8455    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -4.3931    2.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603   -3.1609    2.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953   -2.3812    1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521    1.4816    3.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658    2.6804    3.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337    1.0989    4.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049    1.3997    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    1.1764    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406    2.1405    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9210   -0.8798    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.6459    4.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    1.0805    4.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -0.1578    4.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.7987    2.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    0.9656    2.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    1.1700    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -1.8065    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -3.2677   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -4.0223   -2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -3.0293    0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -4.6761    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846   -2.0726   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743   -3.7548    0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7606   -4.2798   -2.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773   -3.7669   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173   -2.4128   -3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320   -1.4340   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -2.0389   -3.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.5373   -3.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    2.0688    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    1.0645   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    3.7432    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    3.0821    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    5.0586    0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658    6.4447   -1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    4.8519   -4.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1108    3.3518   -5.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    1.9578   -4.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3197    2.0284   -2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    1.6841    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661   -0.2034    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4429   -0.8116    2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5414    0.5084    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    0.0028   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -2.0131   -2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580   -4.4895   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -5.8153    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -5.0079    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879   -2.7512    3.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425    1.1409    4.5570 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 19 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 35 46  1  0
 46 47  2  0
 46 48  1  0
 15  9  1  0
 31 21  1  0
 45 37  1  0
 31 26  1  0
 45 40  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  6 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  0
 15 71  1  0
 18 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 22 76  1  0
 24 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 30 81  1  0
 34 82  1  0
 35 83  1  0
 36 84  1  0
 36 85  1  0
 38 86  1  0
 39 87  1  0
 41 88  1  0
 42 89  1  0
 43 90  1  0
 44 91  1  0
 48 92  1  0
M  END
Download

PDB for HMDB0260127 ((2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid)

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      13.017   1.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.017   0.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.683  -0.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.351  -0.315   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.017  -2.625   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.017  -4.165   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.683  -1.855   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.350  -2.625   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.016  -4.935   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.609  -4.308   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.579  -5.453   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.349  -6.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.873  -8.251   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.903  -9.396   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.410  -9.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.885  -7.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.855  -6.466   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.047  -5.292   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.142  -6.538   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.016  -0.315   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       7.682  -2.625   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.349  -1.855   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.349  -0.315   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.015   0.455   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.608  -0.171   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.578   0.973   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.348   2.307   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.872   3.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.902   4.916   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.409   4.596   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.884   3.131   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.854   1.987   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.015  -2.625   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.681  -1.855   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.015  -4.165   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      15.684  -2.625   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      17.018  -1.855   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.018  -0.315   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      18.352  -2.625   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      19.624  -1.757   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.096  -2.211   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.658  -3.645   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.888  -4.978   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.366  -5.208   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.237  -4.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   11                                                  
CONECT   20   13   21                                                       
CONECT   21   20                                                            
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   27                                                  
CONECT   36   25   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39    5   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END
Download

3D PDB for HMDB0260127 ((2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid)

COMPND    HMDB0260127
HETATM    1  C1  UNL     1       4.149   1.302   2.080  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.440   0.030   2.523  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.350   0.068   4.057  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.012   0.136   2.037  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.904   0.267   0.550  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.489  -0.869  -0.138  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.415  -0.798  -1.192  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.763   0.345  -1.575  1.00  0.00           O  
HETATM    9  N2  UNL     1       3.970  -1.926  -1.838  1.00  0.00           N  
HETATM   10  C7  UNL     1       3.602  -3.258  -1.397  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.453  -3.580  -0.188  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.890  -3.179  -0.445  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.294  -3.452  -1.870  1.00  0.00           C  
HETATM   14  C11 UNL     1       6.270  -2.184  -2.700  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.887  -1.650  -2.928  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.465   0.415   0.219  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.023  -0.394  -0.606  1.00  0.00           O  
HETATM   18  N3  UNL     1      -0.284   1.439   0.836  1.00  0.00           N  
HETATM   19  C14 UNL     1      -1.696   1.663   0.582  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.086   3.066   0.335  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.436   3.709  -0.826  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.429   4.641  -0.828  1.00  0.00           C  
HETATM   23  N4  UNL     1      -0.108   5.001  -2.094  1.00  0.00           N  
HETATM   24  C18 UNL     1       0.874   5.932  -2.502  1.00  0.00           C  
HETATM   25  O3  UNL     1       1.095   6.195  -3.698  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.935   4.275  -2.889  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.050   4.242  -4.254  1.00  0.00           C  
HETATM   28  C21 UNL     1      -1.984   3.411  -4.853  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.814   2.605  -4.085  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.700   2.636  -2.702  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.762   3.473  -2.150  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.541   1.007   1.603  1.00  0.00           C  
HETATM   33  O4  UNL     1      -1.988   0.330   2.489  1.00  0.00           O  
HETATM   34  N5  UNL     1      -3.936   1.140   1.583  1.00  0.00           N  
HETATM   35  C26 UNL     1      -4.741   0.458   2.613  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.854  -0.225   1.870  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.273  -1.158   0.886  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.212  -0.911  -0.487  1.00  0.00           C  
HETATM   39  N6  UNL     1      -4.620  -1.952  -1.093  1.00  0.00           N  
HETATM   40  C30 UNL     1      -4.289  -2.874  -0.177  1.00  0.00           C  
HETATM   41  C31 UNL     1      -3.674  -4.103  -0.254  1.00  0.00           C  
HETATM   42  C32 UNL     1      -3.461  -4.845   0.898  1.00  0.00           C  
HETATM   43  C33 UNL     1      -3.848  -4.393   2.138  1.00  0.00           C  
HETATM   44  C34 UNL     1      -4.460  -3.161   2.186  1.00  0.00           C  
HETATM   45  C35 UNL     1      -4.695  -2.381   1.062  1.00  0.00           C  
HETATM   46  C36 UNL     1      -5.252   1.482   3.563  1.00  0.00           C  
HETATM   47  O5  UNL     1      -4.966   2.680   3.394  1.00  0.00           O  
HETATM   48  O6  UNL     1      -6.034   1.099   4.616  1.00  0.00           O  
HETATM   49  H1  UNL     1       5.105   1.400   2.638  1.00  0.00           H  
HETATM   50  H2  UNL     1       4.335   1.176   0.973  1.00  0.00           H  
HETATM   51  H3  UNL     1       3.441   2.140   2.277  1.00  0.00           H  
HETATM   52  H4  UNL     1       3.921  -0.880   2.158  1.00  0.00           H  
HETATM   53  H5  UNL     1       2.574  -0.646   4.429  1.00  0.00           H  
HETATM   54  H6  UNL     1       2.990   1.080   4.340  1.00  0.00           H  
HETATM   55  H7  UNL     1       4.325  -0.158   4.496  1.00  0.00           H  
HETATM   56  H8  UNL     1       1.474  -0.799   2.330  1.00  0.00           H  
HETATM   57  H9  UNL     1       1.516   0.966   2.548  1.00  0.00           H  
HETATM   58  H10 UNL     1       2.402   1.170   0.135  1.00  0.00           H  
HETATM   59  H11 UNL     1       2.176  -1.807   0.199  1.00  0.00           H  
HETATM   60  H12 UNL     1       2.539  -3.268  -1.138  1.00  0.00           H  
HETATM   61  H13 UNL     1       3.753  -4.022  -2.189  1.00  0.00           H  
HETATM   62  H14 UNL     1       4.141  -3.029   0.723  1.00  0.00           H  
HETATM   63  H15 UNL     1       4.412  -4.676   0.004  1.00  0.00           H  
HETATM   64  H16 UNL     1       5.985  -2.073  -0.248  1.00  0.00           H  
HETATM   65  H17 UNL     1       6.574  -3.755   0.224  1.00  0.00           H  
HETATM   66  H18 UNL     1       5.761  -4.280  -2.343  1.00  0.00           H  
HETATM   67  H19 UNL     1       7.377  -3.767  -1.848  1.00  0.00           H  
HETATM   68  H20 UNL     1       6.717  -2.413  -3.689  1.00  0.00           H  
HETATM   69  H21 UNL     1       6.932  -1.434  -2.212  1.00  0.00           H  
HETATM   70  H22 UNL     1       4.509  -2.039  -3.900  1.00  0.00           H  
HETATM   71  H23 UNL     1       4.992  -0.537  -3.057  1.00  0.00           H  
HETATM   72  H24 UNL     1       0.204   2.069   1.507  1.00  0.00           H  
HETATM   73  H25 UNL     1      -1.901   1.064  -0.361  1.00  0.00           H  
HETATM   74  H26 UNL     1      -1.931   3.743   1.202  1.00  0.00           H  
HETATM   75  H27 UNL     1      -3.206   3.082   0.172  1.00  0.00           H  
HETATM   76  H28 UNL     1       0.071   5.059   0.056  1.00  0.00           H  
HETATM   77  H29 UNL     1       1.466   6.445  -1.739  1.00  0.00           H  
HETATM   78  H30 UNL     1      -0.427   4.852  -4.873  1.00  0.00           H  
HETATM   79  H31 UNL     1      -2.111   3.352  -5.926  1.00  0.00           H  
HETATM   80  H32 UNL     1      -3.542   1.958  -4.555  1.00  0.00           H  
HETATM   81  H33 UNL     1      -3.320   2.028  -2.056  1.00  0.00           H  
HETATM   82  H34 UNL     1      -4.487   1.684   0.900  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.066  -0.203   3.166  1.00  0.00           H  
HETATM   84  H36 UNL     1      -6.443  -0.812   2.630  1.00  0.00           H  
HETATM   85  H37 UNL     1      -6.541   0.508   1.386  1.00  0.00           H  
HETATM   86  H38 UNL     1      -5.601   0.003  -0.946  1.00  0.00           H  
HETATM   87  H39 UNL     1      -4.456  -2.013  -2.114  1.00  0.00           H  
HETATM   88  H40 UNL     1      -3.358  -4.490  -1.197  1.00  0.00           H  
HETATM   89  H41 UNL     1      -2.978  -5.815   0.853  1.00  0.00           H  
HETATM   90  H42 UNL     1      -3.660  -5.008   3.007  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.788  -2.751   3.127  1.00  0.00           H  
HETATM   92  H44 UNL     1      -7.043   1.141   4.557  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4   52
CONECT    3   53   54   55
CONECT    4    5   56   57
CONECT    5    6   16   58
CONECT    6    7   59
CONECT    7    8    8    9
CONECT    9   10   15
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   66   67
CONECT   14   15   68   69
CONECT   15   70   71
CONECT   16   17   17   18
CONECT   18   19   72
CONECT   19   20   32   73
CONECT   20   21   74   75
CONECT   21   22   22   31
CONECT   22   23   76
CONECT   23   24   26
CONECT   24   25   25   77
CONECT   26   27   27   31
CONECT   27   28   78
CONECT   28   29   29   79
CONECT   29   30   80
CONECT   30   31   31   81
CONECT   32   33   33   34
CONECT   34   35   82
CONECT   35   36   46   83
CONECT   36   37   84   85
CONECT   37   38   38   45
CONECT   38   39   86
CONECT   39   40   87
CONECT   40   41   41   45
CONECT   41   42   88
CONECT   42   43   43   89
CONECT   43   44   90
CONECT   44   45   45   91
CONECT   46   47   47   48
CONECT   48   92
END
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SMILES for HMDB0260127 ((2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid)

CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
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INCHI for HMDB0260127 ((2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid)

InChI=1S/C36H44N6O6/c1-23(2)17-29(40-36(48)41-15-9-3-4-10-16-41)33(44)38-30(19-25-21-42(22-43)32-14-8-6-12-27(25)32)34(45)39-31(35(46)47)18-24-20-37-28-13-7-5-11-26(24)28/h5-8,11-14,20-23,29-31,37H,3-4,9-10,15-19H2,1-2H3,(H,38,44)(H,39,45)(H,40,48)(H,46,47)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-({2-[(2-{[(azepan-1-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-3-(1-formyl-1H-indol-3-yl)-1-hydroxypropylidene}amino)-3-(1H-indol-3-yl)propanoateGenerator
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoateGenerator
Hexahydroazepinocarbonyl-leucyl-tryptophyl(cho)-tryptophanMeSH
Hexahydroazepinocarbonyl-leu-D-TRP(cho)-D-TRPMeSH
Chemical FormulaC36H44N6O6
Average Molecular Weight656.784
Monoisotopic Molecular Weight656.332233161
IUPAC Name2-(2-{2-[(azepane-1-carbonyl)amino]-4-methylpentanamido}-3-(1-formyl-1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanoic acid
Traditional Name2-{2-[2-(azepane-1-carbonylamino)-4-methylpentanamido]-3-(1-formylindol-3-yl)propanamido}-3-(1H-indol-3-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O
InChI Identifier
InChI=1S/C36H44N6O6/c1-23(2)17-29(40-36(48)41-15-9-3-4-10-16-41)33(44)38-30(19-25-21-42(22-43)32-14-8-6-12-27(25)32)34(45)39-31(35(46)47)18-24-20-37-28-13-7-5-11-26(24)28/h5-8,11-14,20-23,29-31,37H,3-4,9-10,15-19H2,1-2H3,(H,38,44)(H,39,45)(H,40,48)(H,46,47)
InChI KeyQHSRPPJQBFQWSC-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Indolyl carboxylic acid derivative
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Azepane
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Isourea
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.87ALOGPS
logP3.61ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.84ChemAxon
pKa (Strongest Basic)-0.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area165.63 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity179.61 m³·mol⁻¹ChemAxon
Polarizability71.04 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+249.60632859911
AllCCS[M+H-H2O]+248.94632859911
AllCCS[M+Na]+250.33632859911
AllCCS[M+NH4]+250.17932859911
AllCCS[M-H]-224.99932859911
AllCCS[M+Na-2H]-228.1832859911
AllCCS[M+HCOO]-231.78932859911
DeepCCS[M-2H]-279.55330932474
DeepCCS[M+Na]+253.74130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acidCC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O6377.1Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acidCC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O3667.7Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acidCC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O5841.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #1CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5220.6Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #1CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5075.3Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #1CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7436.2Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5480.7Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5113.2Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7541.4Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5357.5Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5098.8Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C7491.8Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5357.9Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5090.9Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C7493.7Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C5450.2Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C5044.4Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C7472.7Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #5CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5282.2Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #5CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5150.6Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #5CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7532.0Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #6CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5260.1Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #6CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5144.6Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #6CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7500.3Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C5344.9Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C5097.9Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C7499.4Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5379.1Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5173.1Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C7571.6Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5493.7Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C5116.8Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C7565.9Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #1CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5173.1Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #1CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5098.8Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #1CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7051.0Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5375.2Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C5119.4Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C7200.2Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #2CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5154.5Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #2CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5093.0Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #2CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7043.8Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #3CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5220.4Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #3CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5033.2Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #3CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7048.5Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5287.2Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C5108.3Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C7117.0Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5344.2Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5048.6Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #5CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C7110.8Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5347.5Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C5034.5Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #6CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C)[Si](C)(C)C7111.6Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #7CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5221.9Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #7CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5169.2Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #7CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7134.6Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #8CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5283.1Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #8CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5109.3Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #8CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7150.8Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #9CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5255.7Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #9CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C5102.4Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,3TMS,isomer #9CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C7123.0Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #1CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5686.6Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #1CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5391.1Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #1CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7297.9Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5895.9Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5371.1Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #10CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C7420.1Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5826.6Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5408.4Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #2CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7349.5Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5834.3Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5403.1Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #3CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7355.9Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C5848.7Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C5330.5Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #4CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C7369.4Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #5CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5782.1Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #5CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5450.7Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #5CC(C)CC(C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7376.6Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #6CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5773.0Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #6CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5444.0Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #6CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7349.5Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5770.5Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C5369.7Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #7CC(C)CC(C(=O)NC(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)N(C(=O)N1CCCCCC1)[Si](C)(C)C(C)(C)C7375.0Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5876.0Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C5465.5Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #8CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C7423.6Standard polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5905.4Semi standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C5382.1Standard non polar33892256
(2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid,2TBDMS,isomer #9CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N(C(CC1=CN(C=O)C2=CC=CC=C12)C(=O)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C7435.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2R)-2-[[(2R)-2-[[(2S)-2-(Azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10739558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21983465
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]