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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:42:46 UTC

Update Date

2021-09-26 23:14:12 UTC

HMDB ID

HMDB0257679

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid

Description

2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(3s)-3-[[(2s)-1-(carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3h-1-benzazepin-1-yl]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic 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


  Mrv1652309112120432D          

 33 35  0  0  0  0            999 V2000
    0.5590   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -3.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -3.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    2.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    1.0097    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 27 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0257679
     RDKit          3D
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5...
 59 61  0  0  0  0  0  0  0  0999 V2000
    0.9739    4.5233    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    4.7002    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    5.8054    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    3.7154    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    2.5886   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.7920   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    2.1165    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.5894   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.2883   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.6859    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -1.5156    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.8993    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -1.6127    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356   -2.9913   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -3.6043   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -2.8973    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -0.0364    0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -0.5258   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.4564    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.4079    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.7457    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -2.5471    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -2.0626    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2923   -0.7880    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    0.0079    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -0.4481    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    0.5534   -0.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    1.6664   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630    1.3929   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    0.3005   -3.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    2.3378   -3.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.4764   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    1.5247   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    6.5115    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    4.1151   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    3.3804    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.8899   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -1.1857   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    0.2669   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.2637    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.2440    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.1690    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174   -1.0829    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -3.5671   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -4.6981   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -3.4039    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.2024    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.2309   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -2.0028    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.7782    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -3.4079    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.4288   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -3.5542    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -2.7226    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -0.4155    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    0.9852    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.3925   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    2.3172   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    2.6905   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 16 11  1  0
 32 18  1  0
 26 21  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
M  END


  Mrv1652309112120432D          

 33 35  0  0  0  0            999 V2000
    0.5590   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    1.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -0.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3452   -3.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -3.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755   -2.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -3.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    2.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    1.0097    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 27 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257679

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)COC(=O)C(CCC1=CC=CC=C1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O7/c27-21(28)14-26-20-9-5-4-8-17(20)11-13-18(23(26)31)25-19(24(32)33-15-22(29)30)12-10-16-6-2-1-3-7-16/h1-9,18-19,25H,10-15H2,(H,27,28)(H,29,30)

> <INCHI_KEY>
DFPLQQJLGIWXRD-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O7

> <MOLECULAR_WEIGHT>
454.479

> <EXACT_MASS>
454.174001185

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.64746696099451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.12839605710269544

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7268413497178443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.100166350248335

> <JCHEM_PKA_STRONGEST_BASIC>
5.363923056780097

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
116.56389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257679
     RDKit          3D
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5...
 59 61  0  0  0  0  0  0  0  0999 V2000
    0.9739    4.5233    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    4.7002    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    5.8054    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    3.7154    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    2.5886   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.7920   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    2.1165    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.5894   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.2883   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.6859    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -1.5156    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.8993    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -1.6127    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356   -2.9913   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -3.6043   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -2.8973    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -0.0364    0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -0.5258   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.4564    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.4079    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.7457    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -2.5471    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -2.0626    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2923   -0.7880    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    0.0079    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -0.4481    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    0.5534   -0.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    1.6664   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630    1.3929   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    0.3005   -3.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    2.3378   -3.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.4764   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    1.5247   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    6.5115    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    4.1151   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    3.3804    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.8899   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -1.1857   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    0.2669   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.2637    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.2440    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.1690    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174   -1.0829    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -3.5671   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -4.6981   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -3.4039    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.2024    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.2309   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -2.0028    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.7782    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -3.4079    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.4288   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -3.5542    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -2.7226    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -0.4155    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    0.9852    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.3925   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    2.3172   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    2.6905   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 16 11  1  0
 32 18  1  0
 26 21  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  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       1.044  -0.956   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.198  -0.045   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.261   1.493   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.716   1.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.007   3.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.843   4.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.612   4.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.903   2.502   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.417   2.220   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.141   0.861   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.680   0.923   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.530  -0.553   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.538  -1.717   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.034  -3.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.522  -3.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.018  -4.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.495  -5.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.999  -6.664   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.511  -6.955   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.519  -5.791   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.015  -4.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.503  -4.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.042  -4.336   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.538  -5.791   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.554  -4.045   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.562  -5.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.075  -4.918   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.579  -3.463   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.083  -6.082   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.328   3.462   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.859   3.294   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.769   4.536   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.479   1.885   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    1   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    9   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0257679
HETATM    1  O1  UNL     1       0.974   4.523   0.012  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.151   4.700   0.464  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.484   5.805   1.220  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.206   3.715   0.190  1.00  0.00           C  
HETATM    5  O3  UNL     1       2.744   2.589  -0.558  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.734   1.792  -0.010  1.00  0.00           C  
HETATM    7  O4  UNL     1       1.290   2.116   1.115  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.218   0.589  -0.762  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.465  -0.288  -0.973  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.040  -0.686   0.370  1.00  0.00           C  
HETATM   11  C7  UNL     1       4.237  -1.516   0.228  1.00  0.00           C  
HETATM   12  C8  UNL     1       5.489  -0.899   0.220  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.672  -1.613   0.088  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.636  -2.991  -0.041  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.394  -3.604  -0.031  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.212  -2.897   0.099  1.00  0.00           C  
HETATM   17  N1  UNL     1       0.279  -0.036   0.077  1.00  0.00           N  
HETATM   18  C13 UNL     1      -0.939  -0.526  -0.427  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.473  -1.456   0.686  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.507  -2.408   0.173  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.825  -1.746   0.468  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.701  -2.547   1.143  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.945  -2.063   1.478  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.292  -0.788   1.134  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.371   0.008   0.440  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.126  -0.448   0.095  1.00  0.00           C  
HETATM   27  N2  UNL     1      -3.383   0.553  -0.594  1.00  0.00           N  
HETATM   28  C22 UNL     1      -4.082   1.666  -1.186  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.563   1.393  -2.550  1.00  0.00           C  
HETATM   30  O5  UNL     1      -4.310   0.301  -3.087  1.00  0.00           O  
HETATM   31  O6  UNL     1      -5.289   2.338  -3.231  1.00  0.00           O  
HETATM   32  C24 UNL     1      -1.945   0.476  -0.756  1.00  0.00           C  
HETATM   33  O7  UNL     1      -1.469   1.525  -1.314  1.00  0.00           O  
HETATM   34  H1  UNL     1       3.052   6.512   0.762  1.00  0.00           H  
HETATM   35  H2  UNL     1       4.098   4.115  -0.330  1.00  0.00           H  
HETATM   36  H3  UNL     1       3.591   3.380   1.197  1.00  0.00           H  
HETATM   37  H4  UNL     1       0.882   0.890  -1.757  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.207  -1.186  -1.573  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.230   0.267  -1.550  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.257  -1.264   0.895  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.222   0.244   0.930  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.526   0.169   0.325  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.617  -1.083   0.084  1.00  0.00           H  
HETATM   44  H11 UNL     1       7.534  -3.567  -0.143  1.00  0.00           H  
HETATM   45  H12 UNL     1       5.356  -4.698  -0.131  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.235  -3.404   0.103  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.308   0.202   1.071  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.737  -1.231  -1.276  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.610  -2.003   1.081  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.838  -0.778   1.496  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.466  -3.408   0.637  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.404  -2.429  -0.932  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.452  -3.554   1.425  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.642  -2.723   2.031  1.00  0.00           H  
HETATM   55  H22 UNL     1      -7.267  -0.416   1.400  1.00  0.00           H  
HETATM   56  H23 UNL     1      -5.666   0.985   0.182  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.201   2.392  -1.433  1.00  0.00           H  
HETATM   58  H25 UNL     1      -4.661   2.317  -0.551  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.176   2.691  -2.895  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   34
CONECT    4    5   35   36
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   17   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   12   16
CONECT   12   13   42
CONECT   13   14   14   43
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   46
CONECT   17   18   47
CONECT   18   19   32   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   22   26
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27
CONECT   27   28   32
CONECT   28   29   57   58
CONECT   29   30   30   31
CONECT   31   59
CONECT   32   33   33
END

HMDB0257679
     RDKit          3D
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5...
 59 61  0  0  0  0  0  0  0  0999 V2000
    0.9739    4.5233    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508    4.7002    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838    5.8054    1.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    3.7154    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    2.5886   -0.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.7920   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    2.1165    1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2183    0.5894   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653   -0.2883   -0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -0.6859    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2374   -1.5156    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -0.8993    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718   -1.6127    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356   -2.9913   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941   -3.6043   -0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119   -2.8973    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -0.0364    0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -0.5258   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.4564    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.4079    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.7457    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007   -2.5471    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -2.0626    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2923   -0.7880    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3707    0.0079    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264   -0.4481    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831    0.5534   -0.5941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0821    1.6664   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5630    1.3929   -2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3104    0.3005   -3.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    2.3378   -3.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.4764   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    1.5247   -1.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517    6.5115    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    4.1151   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    3.3804    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.8899   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -1.1857   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    0.2669   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.2637    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.2440    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5259    0.1690    0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174   -1.0829    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   -3.5671   -0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -4.6981   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346   -3.4039    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.2024    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.2309   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6099   -2.0028    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -0.7782    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -3.4079    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.4288   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -3.5542    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -2.7226    2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2669   -0.4155    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    0.9852    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    2.3925   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    2.3172   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1763    2.6905   -2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  8 17  1  0
 17 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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  2  0
 16 11  1  0
 32 18  1  0
 26 21  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 12 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetate	Generator
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate	Generator

Chemical Formula

C₂₄H₂₆N₂O₇

Average Molecular Weight

454.479

Monoisotopic Molecular Weight

454.174001185

IUPAC Name

2-[(2-{[1-(carboxymethyl)-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid

Traditional Name

[(2-{[1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino}-4-phenylbutanoyl)oxy]acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)COC(=O)C(CCC1=CC=CC=C1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O

InChI Identifier

InChI=1S/C24H26N2O7/c27-21(28)14-26-20-9-5-4-8-17(20)11-13-18(23(26)31)25-19(24(32)33-15-22(29)30)12-10-16-6-2-1-3-7-16/h1-9,18-19,25H,10-15H2,(H,27,28)(H,29,30)

InChI Key

DFPLQQJLGIWXRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Depsipeptide
Alpha-amino acid ester
Benzazepine
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Aralkylamine
Fatty acid ester
Azepine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Amino acid
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.72	ALOGPS
logP	0.13	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	116.56 m³·mol⁻¹	ChemAxon
Polarizability	46.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.96	30932474
DeepCCS	[M-H]-	199.602	30932474
DeepCCS	[M-2H]-	233.364	30932474
DeepCCS	[M+Na]+	208.592	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid	OC(=O)COC(=O)C(CCC1=CC=CC=C1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O	5724.8	Standard polar	33892256
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid	OC(=O)COC(=O)C(CCC1=CC=CC=C1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O	2674.4	Standard non polar	33892256
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid	OC(=O)COC(=O)C(CCC1=CC=CC=C1)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O	3739.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)C(CCC1=CC=CC=C1)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	3576.9	Semi standard non polar	33892256
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)C(CCC1=CC=CC=C1)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	3453.5	Standard non polar	33892256
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)COC(=O)C(CCC1=CC=CC=C1)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C)C1=O)[Si](C)(C)C	4610.7	Standard polar	33892256
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)C(CCC1=CC=CC=C1)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4242.3	Semi standard non polar	33892256
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)C(CCC1=CC=CC=C1)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4025.6	Standard non polar	33892256
2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)COC(=O)C(CCC1=CC=CC=C1)N(C1CCC2=CC=CC=C2N(CC(=O)O[Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	4672.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2009000000-6c38b997580c7108e7ac	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid GC-MS (TBDMS_2_3) - 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

Not Available

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 2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid (HMDB0257679)

MOL for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D MOL for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D SDF for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D-SDF for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

PDB for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D PDB for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

SMILES for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

INCHI for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

Structure for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

3D Structure for HMDB0257679 (2-[(3S)-3-[[(2S)-1-(Carboxymethoxy)-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra