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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:58:47 UTC

Update Date

2021-09-26 23:17:50 UTC

HMDB ID

HMDB0259966

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide

Description

N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide 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

  Mrv1652309122100592D          

 34 37  0  0  0  0            999 V2000
    0.6727   -5.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -5.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -5.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -4.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966   -0.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    0.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4256   -0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0259966
     RDKit          3D
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.9153   -0.4898    3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210    0.5936    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    1.5625    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    2.5445    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5621    3.4333    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    2.5602    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491    1.6556    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    1.7207   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.7818   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.9112   -1.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    0.2239   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.5740   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.5071   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    1.9921   -2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    2.0046   -3.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.5646   -3.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.1329   -2.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -1.0911   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -1.3431   -2.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.8838   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -2.7592   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -2.1549   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.9079   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -2.9342   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -2.2823    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -1.4126    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4700   -1.5981   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3274   -0.6478    4.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9028   -0.9847    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0
 31 26  1  0
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M  END

  Mrv1652309122100592D          

 34 37  0  0  0  0            999 V2000
    0.6727   -5.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -5.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -5.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -5.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4135   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1873   -2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0996   -0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5677   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0259966

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC1=CC=CC=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N3O6/c1-16-12-23(30)34-21-13-18(9-10-19(16)21)27-24(31)20-8-5-11-28(20)22(29)14-26-25(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,26,32)(H,27,31)

> <INCHI_KEY>
YWOXKKRKNGWXEG-UHFFFAOYSA-N

> <FORMULA>
C25H25N3O6

> <MOLECULAR_WEIGHT>
463.49

> <EXACT_MASS>
463.174335537

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.072923030154165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.2950921816666665

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.38278628501607

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.801380560868008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5953339918001745

> <JCHEM_POLAR_SURFACE_AREA>
114.04

> <JCHEM_REFRACTIVITY>
124.7198

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-(2-{2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259966
     RDKit          3D
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.9153   -0.4898    3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210    0.5936    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    1.5625    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    2.5445    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5621    3.4333    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    2.5602    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491    1.6556    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    1.7207   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.7818   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.9112   -1.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    0.2239   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489   -0.5740   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.5071   -2.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    1.9921   -2.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    2.0046   -3.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.5646   -3.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010   -0.1329   -2.6799 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -1.0911   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -1.3431   -2.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.8838   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -2.7592   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -2.1549   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.9079   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -2.9342   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -2.2823    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -1.4126    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -0.5323    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.3053    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    0.2782    3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -0.6089    3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.4565    2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -0.2139    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371   -0.2698    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    0.6574    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -1.4974    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896   -0.3541    3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967   -0.4034    3.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6650    1.5885    2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    2.5174   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.6047   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.4371   -3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    2.6067   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    2.2499   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.5204   -4.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    2.5820   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    0.3714   -4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.1546   -4.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -1.2817    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -2.5336   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -3.7727   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700   -1.5981   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249   -3.0358    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155   -0.4938    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0243    1.0022    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    0.9278    4.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -0.6478    4.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -2.1467    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.9847    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -1.0624    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  2  0
 32 33  1  0
 33 34  2  0
 34  2  1  0
 34  7  1  0
 17 13  1  0
 31 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 25 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
M  END

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       1.256  -9.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.720  -8.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.865  -9.963   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.329  -9.487   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.474 -10.518   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.650  -7.981   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.505  -6.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.040  -7.426   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.896  -6.396   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.216  -4.889   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.681  -4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.825  -5.444   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.001  -2.907   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.466  -2.431   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.610  -3.462   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.786  -0.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.755   0.219   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.525   1.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.032   1.233   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.193  -0.299   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.526  -1.069   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.526  -2.609   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.860  -0.299   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.194  -1.069   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.527  -0.299   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.527   1.241   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.861  -1.069   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.195  -0.299   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.528  -1.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.862  -0.299   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.196  -1.069   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.196  -2.609   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.862  -3.379   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.528  -2.609   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0259966
HETATM    1  C1  UNL     1      -6.915  -0.490   3.147  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.821   0.594   2.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.798   1.563   2.052  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.651   2.545   1.090  1.00  0.00           C  
HETATM    5  O1  UNL     1      -8.562   3.433   1.023  1.00  0.00           O  
HETATM    6  O2  UNL     1      -6.623   2.560   0.286  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.649   1.656   0.320  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.591   1.721  -0.550  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.546   0.782  -0.541  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.495   0.911  -1.478  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.259   0.224  -1.473  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.049  -0.574  -0.567  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.326   0.507  -2.534  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.116   1.992  -2.494  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.092   2.005  -3.643  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.407   0.565  -3.954  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.901  -0.133  -2.680  1.00  0.00           N  
HETATM   18  C13 UNL     1       1.717  -1.091  -2.105  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.879  -1.343  -2.664  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.434  -1.884  -0.910  1.00  0.00           C  
HETATM   21  N3  UNL     1       2.595  -2.759  -0.652  1.00  0.00           N  
HETATM   22  C15 UNL     1       3.841  -2.155  -0.394  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.002  -0.908  -0.371  1.00  0.00           O  
HETATM   24  O6  UNL     1       4.986  -2.934  -0.145  1.00  0.00           O  
HETATM   25  C16 UNL     1       6.210  -2.282   0.110  1.00  0.00           C  
HETATM   26  C17 UNL     1       6.159  -1.413   1.307  1.00  0.00           C  
HETATM   27  C18 UNL     1       7.186  -0.532   1.531  1.00  0.00           C  
HETATM   28  C19 UNL     1       7.208   0.305   2.626  1.00  0.00           C  
HETATM   29  C20 UNL     1       6.173   0.278   3.546  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.152  -0.609   3.308  1.00  0.00           C  
HETATM   31  C22 UNL     1       5.123  -1.456   2.206  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.651  -0.214   0.399  1.00  0.00           C  
HETATM   33  C24 UNL     1      -4.737  -0.270   1.282  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.752   0.657   1.262  1.00  0.00           C  
HETATM   35  H1  UNL     1      -6.900  -1.497   2.680  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.790  -0.354   3.780  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.997  -0.403   3.795  1.00  0.00           H  
HETATM   38  H4  UNL     1      -8.665   1.589   2.696  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.545   2.517  -1.273  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.666   1.605  -2.274  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.842   0.437  -3.555  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.783   2.607  -2.680  1.00  0.00           H  
HETATM   43  H9  UNL     1       0.558   2.250  -1.534  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.628   2.520  -4.516  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.014   2.582  -3.413  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.464   0.371  -4.075  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.792   0.155  -4.771  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.367  -1.282   0.018  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.532  -2.534  -1.046  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.447  -3.773  -0.671  1.00  0.00           H  
HETATM   51  H17 UNL     1       6.470  -1.598  -0.750  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.025  -3.036   0.214  1.00  0.00           H  
HETATM   53  H19 UNL     1       8.016  -0.494   0.816  1.00  0.00           H  
HETATM   54  H20 UNL     1       8.024   1.002   2.800  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.174   0.928   4.410  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.327  -0.648   4.018  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.307  -2.147   2.046  1.00  0.00           H  
HETATM   58  H24 UNL     1      -2.903  -0.985   0.477  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.809  -1.062   2.022  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   34
CONECT    3    4   38
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   34
CONECT    8    9   39
CONECT    9   10   32   32
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   17   41
CONECT   14   15   42   43
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   48   49
CONECT   21   22   50
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   51   52
CONECT   26   27   27   31
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   57
CONECT   32   33   58
CONECT   33   34   34   59
END

HMDB0259966
     RDKit          3D
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.9153   -0.4898    3.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210    0.5936    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7982    1.5625    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6509    2.5445    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5621    3.4333    1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    2.5602    0.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6491    1.6556    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    1.7207   -0.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    0.7818   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.9112   -1.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    0.2239   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0920    2.0046   -3.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7174   -1.0911   -2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -1.3431   -2.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.8838   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946   -2.7592   -0.6517 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -2.1549   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.9079   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9862   -2.9342   -0.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100   -2.2823    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589   -1.4126    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -0.5323    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.3053    2.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1734    0.2782    3.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -0.6089    3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.4565    2.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -0.2139    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371   -0.2698    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    0.6574    1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9005   -1.4974    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7896   -0.3541    3.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967   -0.4034    3.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6650    1.5885    2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448    2.5174   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.6047   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.4371   -3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    2.6067   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    2.2499   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.5204   -4.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    2.5820   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    0.3714   -4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918    0.1546   -4.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -1.2817    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319   -2.5336   -1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -3.7727   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4700   -1.5981   -0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249   -3.0358    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155   -0.4938    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0243    1.0022    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    0.9278    4.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274   -0.6478    4.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071   -2.1467    2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.9847    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -1.0624    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 11 13  1  0
 13 14  1  0
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 30 56  1  0
 31 57  1  0
 32 58  1  0
 33 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-{[(benzyloxy)(hydroxy)methylidene]amino}acetyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)pyrrolidine-2-carboximidate	HMDB

Chemical Formula

C₂₅H₂₅N₃O₆

Average Molecular Weight

463.49

Monoisotopic Molecular Weight

463.174335537

IUPAC Name

benzyl N-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamate

Traditional Name

benzyl N-(2-{2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl}-2-oxoethyl)carbamate

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC1=CC=CC=C1)=C2

InChI Identifier

InChI=1S/C25H25N3O6/c1-16-12-23(30)34-21-13-18(9-10-19(16)21)27-24(31)20-8-5-11-28(20)22(29)14-26-25(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,26,32)(H,27,31)

InChI Key

YWOXKKRKNGWXEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Proline or derivatives
Alpha-amino acid amide
Coumarin
Alpha-amino acid or derivatives
Benzopyran
Benzyloxycarbonyl
1-benzopyran
N-acylpyrrolidine
N-arylamide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Carbamic acid ester
Tertiary carboxylic acid amide
Pyrrolidine
Lactone
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.34	ALOGPS
logP	2.3	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.8	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.72 m³·mol⁻¹	ChemAxon
Polarizability	48.07 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	208.204	32859911
AllCCS	[M+H-H2O]+	206.119	32859911
AllCCS	[M+Na]+	210.657	32859911
AllCCS	[M+NH4]+	210.113	32859911
AllCCS	[M-H]-	203.487	32859911
AllCCS	[M+Na-2H]-	204.199	32859911
AllCCS	[M+HCOO]-	205.13	32859911
DeepCCS	[M+H]+	195.206	30932474
DeepCCS	[M-H]-	192.848	30932474
DeepCCS	[M-2H]-	225.967	30932474
DeepCCS	[M+Na]+	201.3	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide	CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC1=CC=CC=C1)=C2	5170.5	Standard polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide	CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC1=CC=CC=C1)=C2	3846.0	Standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide	CC1=CC(=O)OC2=C1C=CC(NC(=O)C1CCCN1C(=O)CNC(=O)OCC1=CC=CC=C1)=C2	4470.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CNC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4112.7	Semi standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CNC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	3800.2	Standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CNC(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5349.4	Standard polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	4145.0	Semi standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	3859.1	Standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)=CC=C12	5529.1	Standard polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,2TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	3954.0	Semi standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,2TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	3748.4	Standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,2TMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5001.1	Standard polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CNC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4338.0	Semi standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CNC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	3954.0	Standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CNC(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5334.8	Standard polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4413.5	Semi standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	4016.3	Standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,1TBDMS,isomer #2	CC1=CC(=O)OC2=CC(NC(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=CC=C12	5502.5	Standard polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4499.5	Semi standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4057.2	Standard non polar	33892256
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,2TBDMS,isomer #1	CC1=CC(=O)OC2=CC(N(C(=O)C3CCCN3C(=O)CN(C(=O)OCC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5005.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9631000000-87e9aaf6a70b1cfdd8d8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3108820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3884512

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 N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide (HMDB0259966)

MOL for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

3D MOL for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

3D SDF for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

3D-SDF for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

PDB for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

3D PDB for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

SMILES for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

INCHI for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

Structure for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

3D Structure for HMDB0259966 (N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra