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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:44:03 UTC

Update Date

2021-09-26 23:14:13 UTC

HMDB ID

HMDB0257697

Secondary Accession Numbers

None

Metabolite Identification

Common Name

d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone

Description

1-(2-amino-3-phenylpropanoyl)-N-[10-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,13-dicarbamimidamido-6,8-dichloro-5,7,9-trioxotridecan-4-yl]pyrrolidine-2-carboximidic acid 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 1-(2-amino-3-phenylpropanoyl)-N-[10-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,13-dicarbamimidamido-6,8-dichloro-5,7,9-trioxotridecan-4-yl]pyrrolidine-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). D-phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112120442D          

 64 67  0  0  0  0            999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  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
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  8 16  1  0  0  0  0
  3 17  1  0  0  0  0
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 33 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END

HMDB0257697
     RDKit          3D
d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone
124127  0  0  0  0  0  0  0  0999 V2000
   -7.7775   -3.6977   -1.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -4.1267   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -5.2856   -1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -3.4870   -2.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -3.9575   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -3.1136   -3.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -1.6829   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.2273   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -1.6093   -0.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -0.7685   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926    0.2765   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -1.1124    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.6880    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -0.7871    2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -0.1025    2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863   -0.4767    0.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785   -0.2816   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3024   -0.6403   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0256    0.3051   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8580   -0.3146   -1.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1062    1.7802   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3188    2.5950    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2070    3.8194    2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    4.1684    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177    3.7454    0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4039   -1.6104   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2548   -0.7628   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226   -0.1157   -3.8176 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    0.3714   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509    0.4044   -0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    1.4313   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    2.2162   -2.7084 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0721    1.0141   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4852    1.8158   -1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5564    2.9306   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    2.9098    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2346    4.2726   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8616    4.7785    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012    3.9484    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450    4.1382    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2205    3.3739    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    2.4042    2.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    2.1862    2.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6266    2.9625    2.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7289   -5.2362   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7901   -6.1600   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390   -5.0058   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -4.1092   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -3.6132   -3.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -3.3056   -4.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -1.0957   -3.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6596   -1.2608   -4.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4013   -2.4516   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649   -2.2099    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8275   -0.3202    3.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0007    0.9702    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4934    0.0298    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8429   -0.2198   -0.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6217   -1.3316   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112120442D          

 64 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0257697

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)C(Cl)C(=O)C(Cl)C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H60Cl2N12O7/c44-33(35(58)29(15-7-19-52-42(48)49)54-38(61)31-17-9-21-56(31)40(63)27(46)23-25-11-3-1-4-12-25)37(60)34(45)36(59)30(16-8-20-53-43(50)51)55-39(62)32-18-10-22-57(32)41(64)28(47)24-26-13-5-2-6-14-26/h1-6,11-14,27-34H,7-10,15-24,46-47H2,(H,54,61)(H,55,62)(H4,48,49,52)(H4,50,51,53)

> <INCHI_KEY>
BVSDVBMBFLQRBV-UHFFFAOYSA-N

> <FORMULA>
C43H60Cl2N12O7

> <MOLECULAR_WEIGHT>
927.93

> <EXACT_MASS>
926.4084977

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
95.8659669894746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-amino-3-phenylpropanoyl)-N-(10-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-6,8-dichloro-1,13-bis[(diaminomethylidene)amino]-5,7,9-trioxotridecan-4-yl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-1.8777027204844068

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.28883601362461

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.621161779265772

> <JCHEM_PKA_STRONGEST_BASIC>
11.390383621427947

> <JCHEM_POLAR_SURFACE_AREA>
330.86999999999995

> <JCHEM_REFRACTIVITY>
240.54259999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-amino-3-phenylpropanoyl)-N-(10-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-6,8-dichloro-1,13-bis[(diaminomethylidene)amino]-5,7,9-trioxotridecan-4-yl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257697
     RDKit          3D
d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone
124127  0  0  0  0  0  0  0  0999 V2000
   -7.7775   -3.6977   -1.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -4.1267   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -5.2856   -1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -3.4870   -2.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -3.9575   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -3.1136   -3.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -1.6829   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.2273   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -1.6093   -0.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -0.7685   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926    0.2765   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
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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                                  
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HETATM   52  C   UNK     0       8.868 -18.128   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.723 -17.098   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.332 -17.653   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.652 -16.146   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.117 -15.670   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.437 -14.164   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.902 -13.688   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.046 -14.719   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.726 -16.225   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.261 -16.701   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      11.477 -18.683   0.000  0.00  0.00           N+0
HETATM   63 Cl   UNK     0       0.472 -17.951   0.000  0.00  0.00          Cl+0
HETATM   64 Cl   UNK     0      -2.195 -17.951   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8                                                            
CONECT   17    3   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   64                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   63                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   47   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   62                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
CONECT   62   54                                                            
CONECT   63   33                                                            
CONECT   64   30                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  134    0
END

COMPND    HMDB0257697
HETATM    1  N1  UNL     1      -7.778  -3.698  -1.509  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.469  -4.127  -1.688  1.00  0.00           C  
HETATM    3  N2  UNL     1      -5.945  -5.286  -1.011  1.00  0.00           N  
HETATM    4  N3  UNL     1      -5.671  -3.487  -2.491  1.00  0.00           N  
HETATM    5  C2  UNL     1      -4.336  -3.958  -2.651  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.507  -3.114  -3.567  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.374  -1.683  -3.277  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.836  -1.227  -1.965  1.00  0.00           C  
HETATM    9  N4  UNL     1      -3.618  -1.609  -0.821  1.00  0.00           N  
HETATM   10  C6  UNL     1      -4.684  -0.769  -0.429  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.893   0.277  -1.121  1.00  0.00           O  
HETATM   12  C7  UNL     1      -5.505  -1.112   0.743  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.810  -0.688   2.029  1.00  0.00           C  
HETATM   14  C9  UNL     1      -5.998  -0.787   2.993  1.00  0.00           C  
HETATM   15  C10 UNL     1      -7.080  -0.102   2.161  1.00  0.00           C  
HETATM   16  N5  UNL     1      -6.786  -0.477   0.802  1.00  0.00           N  
HETATM   17  C11 UNL     1      -7.678  -0.282  -0.300  1.00  0.00           C  
HETATM   18  O2  UNL     1      -7.302  -0.640  -1.448  1.00  0.00           O  
HETATM   19  C12 UNL     1      -9.026   0.305  -0.199  1.00  0.00           C  
HETATM   20  N6  UNL     1      -9.858  -0.315  -1.286  1.00  0.00           N  
HETATM   21  C13 UNL     1      -9.106   1.780  -0.471  1.00  0.00           C  
HETATM   22  C14 UNL     1      -8.319   2.595   0.440  1.00  0.00           C  
HETATM   23  C15 UNL     1      -8.951   3.010   1.613  1.00  0.00           C  
HETATM   24  C16 UNL     1      -8.207   3.819   2.470  1.00  0.00           C  
HETATM   25  C17 UNL     1      -6.920   4.168   2.141  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.318   3.745   0.978  1.00  0.00           C  
HETATM   27  C19 UNL     1      -7.025   2.945   0.111  1.00  0.00           C  
HETATM   28  C20 UNL     1      -1.404  -1.610  -1.807  1.00  0.00           C  
HETATM   29  O3  UNL     1      -1.220  -2.741  -1.346  1.00  0.00           O  
HETATM   30  C21 UNL     1      -0.255  -0.763  -2.140  1.00  0.00           C  
HETATM   31 CL1  UNL     1      -0.423  -0.116  -3.818  1.00  0.00          CL  
HETATM   32  C22 UNL     1      -0.212   0.371  -1.178  1.00  0.00           C  
HETATM   33  O4  UNL     1      -1.151   0.404  -0.346  1.00  0.00           O  
HETATM   34  C23 UNL     1       0.775   1.431  -1.087  1.00  0.00           C  
HETATM   35 CL2  UNL     1       0.994   2.216  -2.708  1.00  0.00          CL  
HETATM   36  C24 UNL     1       2.072   1.014  -0.568  1.00  0.00           C  
HETATM   37  O5  UNL     1       2.567   1.664   0.399  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.920  -0.085  -1.034  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.108  -1.105   0.140  1.00  0.00           C  
HETATM   40  C27 UNL     1       1.786  -1.555   0.677  1.00  0.00           C  
HETATM   41  C28 UNL     1       2.023  -2.627   1.779  1.00  0.00           C  
HETATM   42  N7  UNL     1       2.653  -3.764   1.187  1.00  0.00           N  
HETATM   43  C29 UNL     1       3.416  -4.571   1.774  1.00  0.00           C  
HETATM   44  N8  UNL     1       3.780  -4.491   3.127  1.00  0.00           N  
HETATM   45  N9  UNL     1       3.950  -5.660   0.985  1.00  0.00           N  
HETATM   46  N10 UNL     1       4.257   0.546  -1.178  1.00  0.00           N  
HETATM   47  C30 UNL     1       5.443  -0.143  -1.245  1.00  0.00           C  
HETATM   48  O6  UNL     1       5.437  -1.441  -1.186  1.00  0.00           O  
HETATM   49  C31 UNL     1       6.753   0.447  -1.385  1.00  0.00           C  
HETATM   50  C32 UNL     1       7.874  -0.275  -0.624  1.00  0.00           C  
HETATM   51  C33 UNL     1       9.065   0.608  -1.040  1.00  0.00           C  
HETATM   52  C34 UNL     1       8.485   1.816  -1.765  1.00  0.00           C  
HETATM   53  N11 UNL     1       7.098   1.786  -1.123  1.00  0.00           N  
HETATM   54  C35 UNL     1       6.556   2.931  -0.532  1.00  0.00           C  
HETATM   55  O7  UNL     1       5.505   2.910   0.135  1.00  0.00           O  
HETATM   56  C36 UNL     1       7.235   4.273  -0.703  1.00  0.00           C  
HETATM   57  N12 UNL     1       6.086   5.220  -0.924  1.00  0.00           N  
HETATM   58  C37 UNL     1       7.862   4.778   0.548  1.00  0.00           C  
HETATM   59  C38 UNL     1       8.901   3.948   1.159  1.00  0.00           C  
HETATM   60  C39 UNL     1      10.245   4.138   0.840  1.00  0.00           C  
HETATM   61  C40 UNL     1      11.220   3.374   1.422  1.00  0.00           C  
HETATM   62  C41 UNL     1      10.916   2.404   2.331  1.00  0.00           C  
HETATM   63  C42 UNL     1       9.581   2.186   2.672  1.00  0.00           C  
HETATM   64  C43 UNL     1       8.627   2.963   2.078  1.00  0.00           C  
HETATM   65  H1  UNL     1      -8.370  -3.387  -2.289  1.00  0.00           H  
HETATM   66  H2  UNL     1      -8.178  -3.685  -0.538  1.00  0.00           H  
HETATM   67  H3  UNL     1      -5.729  -5.236  -0.007  1.00  0.00           H  
HETATM   68  H4  UNL     1      -5.790  -6.160  -1.523  1.00  0.00           H  
HETATM   69  H5  UNL     1      -4.339  -5.006  -3.122  1.00  0.00           H  
HETATM   70  H6  UNL     1      -3.802  -4.109  -1.700  1.00  0.00           H  
HETATM   71  H7  UNL     1      -2.488  -3.613  -3.630  1.00  0.00           H  
HETATM   72  H8  UNL     1      -3.910  -3.306  -4.620  1.00  0.00           H  
HETATM   73  H9  UNL     1      -4.319  -1.096  -3.507  1.00  0.00           H  
HETATM   74  H10 UNL     1      -2.660  -1.261  -4.067  1.00  0.00           H  
HETATM   75  H11 UNL     1      -2.867  -0.088  -2.004  1.00  0.00           H  
HETATM   76  H12 UNL     1      -3.401  -2.452  -0.288  1.00  0.00           H  
HETATM   77  H13 UNL     1      -5.665  -2.210   0.864  1.00  0.00           H  
HETATM   78  H14 UNL     1      -3.977  -1.327   2.314  1.00  0.00           H  
HETATM   79  H15 UNL     1      -4.596   0.398   1.962  1.00  0.00           H  
HETATM   80  H16 UNL     1      -6.250  -1.867   3.032  1.00  0.00           H  
HETATM   81  H17 UNL     1      -5.828  -0.320   3.956  1.00  0.00           H  
HETATM   82  H18 UNL     1      -8.090  -0.538   2.409  1.00  0.00           H  
HETATM   83  H19 UNL     1      -7.001   0.970   2.386  1.00  0.00           H  
HETATM   84  H20 UNL     1      -9.493   0.030   0.743  1.00  0.00           H  
HETATM   85  H21 UNL     1     -10.843  -0.220  -0.926  1.00  0.00           H  
HETATM   86  H22 UNL     1      -9.622  -1.332  -1.267  1.00  0.00           H  
HETATM   87  H23 UNL     1      -8.902   1.998  -1.550  1.00  0.00           H  
HETATM   88  H24 UNL     1     -10.195   2.044  -0.355  1.00  0.00           H  
HETATM   89  H25 UNL     1      -9.957   2.742   1.871  1.00  0.00           H  
HETATM   90  H26 UNL     1      -8.660   4.163   3.392  1.00  0.00           H  
HETATM   91  H27 UNL     1      -6.351   4.808   2.833  1.00  0.00           H  
HETATM   92  H28 UNL     1      -5.305   4.016   0.707  1.00  0.00           H  
HETATM   93  H29 UNL     1      -6.619   2.577  -0.807  1.00  0.00           H  
HETATM   94  H30 UNL     1       0.662  -1.370  -2.174  1.00  0.00           H  
HETATM   95  H31 UNL     1       0.388   2.269  -0.443  1.00  0.00           H  
HETATM   96  H32 UNL     1       2.761  -0.666  -1.890  1.00  0.00           H  
HETATM   97  H33 UNL     1       3.552  -2.013  -0.371  1.00  0.00           H  
HETATM   98  H34 UNL     1       3.829  -0.765   0.873  1.00  0.00           H  
HETATM   99  H35 UNL     1       1.162  -2.069  -0.052  1.00  0.00           H  
HETATM  100  H36 UNL     1       1.180  -0.745   1.142  1.00  0.00           H  
HETATM  101  H37 UNL     1       1.088  -2.916   2.259  1.00  0.00           H  
HETATM  102  H38 UNL     1       2.687  -2.129   2.526  1.00  0.00           H  
HETATM  103  H39 UNL     1       3.986  -3.671   3.702  1.00  0.00           H  
HETATM  104  H40 UNL     1       3.846  -5.448   3.624  1.00  0.00           H  
HETATM  105  H41 UNL     1       3.342  -6.489   0.867  1.00  0.00           H  
HETATM  106  H42 UNL     1       4.893  -5.564   0.579  1.00  0.00           H  
HETATM  107  H43 UNL     1       4.257   1.593  -1.289  1.00  0.00           H  
HETATM  108  H44 UNL     1       7.102   0.268  -2.490  1.00  0.00           H  
HETATM  109  H45 UNL     1       7.703  -0.183   0.444  1.00  0.00           H  
HETATM  110  H46 UNL     1       8.001  -1.307  -1.006  1.00  0.00           H  
HETATM  111  H47 UNL     1       9.696  -0.000  -1.731  1.00  0.00           H  
HETATM  112  H48 UNL     1       9.633   0.904  -0.146  1.00  0.00           H  
HETATM  113  H49 UNL     1       8.990   2.731  -1.530  1.00  0.00           H  
HETATM  114  H50 UNL     1       8.288   1.562  -2.808  1.00  0.00           H  
HETATM  115  H51 UNL     1       7.807   4.331  -1.621  1.00  0.00           H  
HETATM  116  H52 UNL     1       5.428   4.703  -1.543  1.00  0.00           H  
HETATM  117  H53 UNL     1       5.644   5.451  -0.021  1.00  0.00           H  
HETATM  118  H54 UNL     1       7.062   5.045   1.303  1.00  0.00           H  
HETATM  119  H55 UNL     1       8.359   5.789   0.370  1.00  0.00           H  
HETATM  120  H56 UNL     1      10.516   4.895   0.134  1.00  0.00           H  
HETATM  121  H57 UNL     1      12.287   3.498   1.202  1.00  0.00           H  
HETATM  122  H58 UNL     1      11.640   1.764   2.839  1.00  0.00           H  
HETATM  123  H59 UNL     1       9.307   1.436   3.388  1.00  0.00           H  
HETATM  124  H60 UNL     1       7.583   2.792   2.356  1.00  0.00           H  
CONECT    1    2   65   66
CONECT    2    3    4    4
CONECT    3   67   68
CONECT    4    5
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   28   75
CONECT    9   10   76
CONECT   10   11   11   12
CONECT   12   13   16   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   21   84
CONECT   20   85   86
CONECT   21   22   87   88
CONECT   22   23   23   27
CONECT   23   24   89
CONECT   24   25   25   90
CONECT   25   26   91
CONECT   26   27   27   92
CONECT   27   93
CONECT   28   29   29   30
CONECT   30   31   32   94
CONECT   32   33   33   34
CONECT   34   35   36   95
CONECT   36   37   37   38
CONECT   38   39   46   96
CONECT   39   40   97   98
CONECT   40   41   99  100
CONECT   41   42  101  102
CONECT   42   43   43
CONECT   43   44   45
CONECT   44  103  104
CONECT   45  105  106
CONECT   46   47  107
CONECT   47   48   48   49
CONECT   49   50   53  108
CONECT   50   51  109  110
CONECT   51   52  111  112
CONECT   52   53  113  114
CONECT   53   54
CONECT   54   55   55   56
CONECT   56   57   58  115
CONECT   57  116  117
CONECT   58   59  118  119
CONECT   59   60   60   64
CONECT   60   61  120
CONECT   61   62   62  121
CONECT   62   63  122
CONECT   63   64   64  123
CONECT   64  124
END

HMDB0257697
     RDKit          3D
d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone
124127  0  0  0  0  0  0  0  0999 V2000
   -7.7775   -3.6977   -1.5090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   -4.1267   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -5.2856   -1.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -3.4870   -2.4911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -3.9575   -2.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071   -3.1136   -3.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -1.6829   -3.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -1.2273   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181   -1.6093   -0.8211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839   -0.7685   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8926    0.2765   -1.1212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -1.1124    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -0.6880    2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -0.7871    2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0796   -0.1025    2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7863   -0.4767    0.8023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6785   -0.2816   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3024   -0.6403   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0256    0.3051   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8580   -0.3146   -1.2861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1062    1.7802   -0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3188    2.5950    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9507    3.0099    1.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2070    3.8194    2.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203    4.1684    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-Amino-3-phenylpropanoyl)-N-[10-({[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-1,13-dicarbamimidamido-6,8-dichloro-5,7,9-trioxotridecan-4-yl]pyrrolidine-2-carboximidate	Generator

Chemical Formula

C₄₃H₆₀Cl₂N₁₂O₇

Average Molecular Weight

927.93

Monoisotopic Molecular Weight

926.4084977

IUPAC Name

1-(2-amino-3-phenylpropanoyl)-N-(10-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-6,8-dichloro-1,13-bis[(diaminomethylidene)amino]-5,7,9-trioxotridecan-4-yl)pyrrolidine-2-carboxamide

Traditional Name

1-(2-amino-3-phenylpropanoyl)-N-(10-{[1-(2-amino-3-phenylpropanoyl)pyrrolidin-2-yl]formamido}-6,8-dichloro-1,13-bis[(diaminomethylidene)amino]-5,7,9-trioxotridecan-4-yl)pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)C(Cl)C(=O)C(Cl)C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C43H60Cl2N12O7/c44-33(35(58)29(15-7-19-52-42(48)49)54-38(61)31-17-9-21-56(31)40(63)27(46)23-25-11-3-1-4-12-25)37(60)34(45)36(59)30(16-8-20-53-43(50)51)55-39(62)32-18-10-22-57(32)41(64)28(47)24-26-13-5-2-6-14-26/h1-6,11-14,27-34H,7-10,15-24,46-47H2,(H,54,61)(H,55,62)(H4,48,49,52)(H4,50,51,53)

InChI Key

BVSDVBMBFLQRBV-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
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aralkylamine
1,3-diketone
Monocyclic benzene moiety
1,3-dicarbonyl compound
Benzenoid
Alpha-haloketone
Alpha-chloroketone
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Guanidine
Ketone
Carboximidamide
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Hydrocarbon derivative
Organohalogen compound
Organic oxygen compound
Primary aliphatic amine
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Alkyl halide
Organic nitrogen compound
Primary amine
Amine
Alkyl chloride
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.21	ALOGPS
logP	-1.9	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	6.62	ChemAxon
pKa (Strongest Basic)	11.39	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	330.87 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	240.54 m³·mol⁻¹	ChemAxon
Polarizability	95.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	287.79	30932474
DeepCCS	[M-H]-	285.75	30932474
DeepCCS	[M-2H]-	319.534	30932474
DeepCCS	[M+Na]+	293.676	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

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

87770980

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 d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone (HMDB0257697)

MOL for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

3D MOL for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

3D SDF for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

3D-SDF for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

PDB for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

3D PDB for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

SMILES for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

INCHI for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

Structure for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

3D Structure for HMDB0257697 (d-Phenylalanyl-l-prolyl-l-arginyl-chloromethyl ketone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices