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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:07:55 UTC

Update Date

2021-09-26 23:04:45 UTC

HMDB ID

HMDB0252274

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide

Description

N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide, also known as N-{1-[benzyl(methyl)carbamoyl]-2-(naphthalen-2-yl)ethyl}-4-hydroxy-1-(1-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboximidate, 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(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N(2)-(4-hydroxy-1-(1-methyl-1h-indol-3-yl)carbonyl-l-prolyl)-n-methyl-n-phenylmethyl-3-(2-naphthyl)-l-alaninamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide 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


  Mrv1652309112112082D          

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 15 44  1  0  0  0  0
M  END

HMDB0252274
     RDKit          3D
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-pheny...
 80 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112112082D          

 44 49  0  0  0  0            999 V2000
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    1.0736    4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    2.6663    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 23 32  1  0  0  0  0
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 38 39  2  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252274

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC1=CC=CC=C1)C(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C1CC(O)CN1C(=O)C1=CN(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)

> <INCHI_KEY>
BFNKQTIJVFGCKQ-UHFFFAOYSA-N

> <FORMULA>
C36H36N4O4

> <MOLECULAR_WEIGHT>
588.708

> <EXACT_MASS>
588.273655655

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.24487868425971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-benzyl-2-{[4-hydroxy-1-(1-methyl-1H-indole-3-carbonyl)pyrrolidin-2-yl]formamido}-N-methyl-3-(naphthalen-2-yl)propanamide

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.015882511999999

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.823531563294825

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.576679771339236

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7620546434615707

> <JCHEM_POLAR_SURFACE_AREA>
94.88

> <JCHEM_REFRACTIVITY>
170.19659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-benzyl-2-{[4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidin-2-yl]formamido}-N-methyl-3-(naphthalen-2-yl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252274
     RDKit          3D
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-pheny...
 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.8407   -0.3591   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -0.2034    0.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.9230    1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -2.3192    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.6263    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -3.9326    2.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -4.9501    2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -4.6731    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810   -3.3664    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.5700    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    0.6129    2.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2966    3.2386   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521    3.3636   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410    3.2604    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0399    1.7306    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4533    0.4923    0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.6577   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0401   -1.4262   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238   -2.2260   -2.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5338   -0.5519   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.4623   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7393    2.4341   -3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3845    2.9143   -3.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3068    3.3120   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8968    3.5363    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708    3.3606    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712    3.0427    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    2.5062    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6835    1.7268    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    1.8122    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -0.6718    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    0.4199    3.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -1.1293    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.3892    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.6455   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -4.2229   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2772   -3.7767   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -2.9692   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -1.7241    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    0.2946    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    1.0319    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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  2 10  1  0
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 23 14  1  0
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 42 79  1  0
 43 80  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       4.394  11.877   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.250  10.846   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.411   9.315   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.004   8.688   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.974   9.833   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.566   9.833   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.336  11.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.566  12.500   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.974  12.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.744  11.166   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.684   7.182   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.219   6.706   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.828   6.152   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.335   6.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.105   5.138   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.074   3.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -0.707   5.257   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.636   4.977   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5    2                                                  
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   23                                                       
CONECT   33   21   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   15                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

COMPND    HMDB0252274
HETATM    1  C1  UNL     1      -3.841  -0.359  -0.708  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.259  -0.203   0.622  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.956  -0.923   1.679  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.445  -2.319   1.800  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.339  -2.626   2.545  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.856  -3.933   2.661  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.505  -4.950   2.010  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.613  -4.673   1.259  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.081  -3.366   1.155  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.115   0.570   0.844  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.676   0.613   2.046  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.353   1.341  -0.169  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.937   2.660  -0.526  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.278   2.725  -1.069  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.562   2.607  -2.409  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.849   2.700  -2.896  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.918   2.918  -2.054  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.229   3.019  -2.518  1.00  0.00           C  
HETATM   19  C17 UNL     1      -8.297   3.239  -1.680  1.00  0.00           C  
HETATM   20  C18 UNL     1      -8.052   3.364  -0.318  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.741   3.260   0.128  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.673   3.041  -0.706  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.368   2.946  -0.217  1.00  0.00           C  
HETATM   24  N2  UNL     1      -0.040   1.731   0.442  1.00  0.00           N  
HETATM   25  C22 UNL     1       1.158   1.088   0.108  1.00  0.00           C  
HETATM   26  O2  UNL     1       1.084   0.150  -0.740  1.00  0.00           O  
HETATM   27  C23 UNL     1       2.475   1.438   0.682  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.543   1.289   2.164  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.706  -0.177   2.378  1.00  0.00           C  
HETATM   30  O3  UNL     1       3.537  -0.405   3.468  1.00  0.00           O  
HETATM   31  C26 UNL     1       3.358  -0.662   1.078  1.00  0.00           C  
HETATM   32  N3  UNL     1       3.453   0.492   0.218  1.00  0.00           N  
HETATM   33  C27 UNL     1       4.337   0.658  -0.866  1.00  0.00           C  
HETATM   34  O4  UNL     1       4.371   1.693  -1.582  1.00  0.00           O  
HETATM   35  C28 UNL     1       5.269  -0.403  -1.198  1.00  0.00           C  
HETATM   36  C29 UNL     1       5.040  -1.426  -2.066  1.00  0.00           C  
HETATM   37  N4  UNL     1       6.124  -2.226  -2.133  1.00  0.00           N  
HETATM   38  C30 UNL     1       6.291  -3.427  -2.939  1.00  0.00           C  
HETATM   39  C31 UNL     1       7.041  -1.690  -1.293  1.00  0.00           C  
HETATM   40  C32 UNL     1       8.303  -2.089  -0.976  1.00  0.00           C  
HETATM   41  C33 UNL     1       9.088  -1.399  -0.085  1.00  0.00           C  
HETATM   42  C34 UNL     1       8.599  -0.259   0.523  1.00  0.00           C  
HETATM   43  C35 UNL     1       7.321   0.151   0.207  1.00  0.00           C  
HETATM   44  C36 UNL     1       6.534  -0.552  -0.696  1.00  0.00           C  
HETATM   45  H1  UNL     1      -4.089  -1.462  -0.827  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.129  -0.094  -1.499  1.00  0.00           H  
HETATM   47  H3  UNL     1      -4.798   0.164  -0.742  1.00  0.00           H  
HETATM   48  H4  UNL     1      -3.853  -0.451   2.663  1.00  0.00           H  
HETATM   49  H5  UNL     1      -5.048  -1.006   1.437  1.00  0.00           H  
HETATM   50  H6  UNL     1      -1.795  -1.887   3.076  1.00  0.00           H  
HETATM   51  H7  UNL     1      -0.986  -4.133   3.253  1.00  0.00           H  
HETATM   52  H8  UNL     1      -2.113  -5.962   2.112  1.00  0.00           H  
HETATM   53  H9  UNL     1      -4.140  -5.475   0.735  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.942  -3.172   0.574  1.00  0.00           H  
HETATM   55  H11 UNL     1      -1.131   0.649  -0.988  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.184   3.153  -1.219  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.870   3.306   0.400  1.00  0.00           H  
HETATM   58  H14 UNL     1      -2.739   2.434  -3.108  1.00  0.00           H  
HETATM   59  H15 UNL     1      -5.097   2.610  -3.959  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.385   2.914  -3.594  1.00  0.00           H  
HETATM   61  H17 UNL     1      -9.307   3.312  -2.087  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.897   3.536   0.334  1.00  0.00           H  
HETATM   63  H19 UNL     1      -6.571   3.361   1.187  1.00  0.00           H  
HETATM   64  H20 UNL     1      -4.171   3.043   0.841  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.036   2.506   1.135  1.00  0.00           H  
HETATM   66  H22 UNL     1       2.729   2.470   0.338  1.00  0.00           H  
HETATM   67  H23 UNL     1       1.684   1.727   2.701  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.456   1.812   2.519  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.711  -0.672   2.513  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.091   0.420   3.616  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.337  -1.129   1.315  1.00  0.00           H  
HETATM   72  H28 UNL     1       2.658  -1.389   0.600  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.148  -1.646  -2.661  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.716  -4.223  -2.324  1.00  0.00           H  
HETATM   75  H31 UNL     1       6.934  -3.197  -3.838  1.00  0.00           H  
HETATM   76  H32 UNL     1       5.277  -3.777  -3.279  1.00  0.00           H  
HETATM   77  H33 UNL     1       8.718  -2.969  -1.428  1.00  0.00           H  
HETATM   78  H34 UNL     1      10.072  -1.724   0.153  1.00  0.00           H  
HETATM   79  H35 UNL     1       9.219   0.295   1.233  1.00  0.00           H  
HETATM   80  H36 UNL     1       6.879   1.032   0.646  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   10
CONECT    3    4   48   49
CONECT    4    5    5    9
CONECT    5    6   50
CONECT    6    7    7   51
CONECT    7    8   52
CONECT    8    9    9   53
CONECT    9   54
CONECT   10   11   11   12
CONECT   12   13   24   55
CONECT   13   14   56   57
CONECT   14   15   15   23
CONECT   15   16   58
CONECT   16   17   17   59
CONECT   17   18   22
CONECT   18   19   19   60
CONECT   19   20   61
CONECT   20   21   21   62
CONECT   21   22   63
CONECT   22   23   23
CONECT   23   64
CONECT   24   25   65
CONECT   25   26   26   27
CONECT   27   28   32   66
CONECT   28   29   67   68
CONECT   29   30   31   69
CONECT   30   70
CONECT   31   32   71   72
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   44
CONECT   36   37   73
CONECT   37   38   39
CONECT   38   74   75   76
CONECT   39   40   40   44
CONECT   40   41   77
CONECT   41   42   42   78
CONECT   42   43   79
CONECT   43   44   44   80
END

HMDB0252274
     RDKit          3D
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-pheny...
 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.8407   -0.3591   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2589   -0.2034    0.6216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.9230    1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452   -2.3192    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.6263    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -3.9326    2.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -4.9501    2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -4.6731    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810   -3.3664    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147    0.5700    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    0.6129    2.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530    1.3413   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    2.6605   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2778    2.7251   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    2.6072   -2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    2.7002   -2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    2.9177   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    3.0188   -2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2966    3.2386   -1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521    3.3636   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410    3.2604    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6729    3.0409   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    2.9460   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    1.7306    0.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    1.0879    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    0.1499   -0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.4383    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    1.2895    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059   -0.1772    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -0.4049    3.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585   -0.6623    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    0.4923    0.2184 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.6577   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.6930   -1.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -0.4032   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -1.4262   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238   -2.2260   -2.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907   -3.4266   -2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0414   -1.6904   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3033   -2.0887   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878   -1.3994   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993   -0.2592    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3212    0.1513    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -0.5519   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0893   -1.4623   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -0.0944   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.1644   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8527   -0.4508    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0478   -1.0055    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -1.8869    3.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -4.1332    3.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -5.9621    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -5.4751    0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -3.1719    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    0.6486   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    3.1535   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    3.3059    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    2.4341   -3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969    2.6095   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845    2.9143   -3.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3068    3.3120   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8968    3.5363    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708    3.3606    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712    3.0427    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356    2.5062    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289    2.4701    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    1.7268    2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    1.8122    2.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -0.6718    2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    0.4199    3.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372   -1.1293    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.3892    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.6455   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7159   -4.2229   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -3.1972   -3.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -3.7767   -3.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -2.9692   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0721   -1.7241    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    0.2946    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    1.0319    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
  9  4  1  0
 23 14  1  0
 32 27  1  0
 44 35  1  0
 22 17  1  0
 44 39  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  8 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 15 58  1  0
 16 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 36 73  1  0
 38 74  1  0
 38 75  1  0
 38 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{1-[benzyl(methyl)carbamoyl]-2-(naphthalen-2-yl)ethyl}-4-hydroxy-1-(1-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboximidate	HMDB

Chemical Formula

C₃₆H₃₆N₄O₄

Average Molecular Weight

588.708

Monoisotopic Molecular Weight

588.273655655

IUPAC Name

N-benzyl-2-{[4-hydroxy-1-(1-methyl-1H-indole-3-carbonyl)pyrrolidin-2-yl]formamido}-N-methyl-3-(naphthalen-2-yl)propanamide

Traditional Name

N-benzyl-2-{[4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidin-2-yl]formamido}-N-methyl-3-(naphthalen-2-yl)propanamide

CAS Registry Number

Not Available

SMILES

CN(CC1=CC=CC=C1)C(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C1CC(O)CN1C(=O)C1=CN(C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)

InChI Key

BFNKQTIJVFGCKQ-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
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Indolecarboxamide derivative
Indolecarboxylic acid derivative
Alpha-amino acid or derivatives
Naphthalene
N-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Pyrrole-3-carboxamide
Pyrrolidine-2-carboxamide
Pyrrole-3-carboxylic acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Benzenoid
Substituted pyrrole
N-methylpyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen 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	4.45	ALOGPS
logP	4.02	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.88 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.2 m³·mol⁻¹	ChemAxon
Polarizability	63.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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-2H]-	253.243	30932474
DeepCCS	[M+Na]+	228.055	30932474
AllCCS	[M+H]+	243.1	32859911
AllCCS	[M+H-H2O]+	242.0	32859911
AllCCS	[M+NH4]+	244.1	32859911
AllCCS	[M+Na]+	244.4	32859911
AllCCS	[M-H]-	220.9	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	224.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.217 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.4 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3055.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	250.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	159.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	702.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	648.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	169.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1206.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	667.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2036.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	384.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	451.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	217.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	156.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C1CC(O)CN1C(=O)C1=CN(C)C2=CC=CC=C12	6216.1	Standard polar	33892256
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C1CC(O)CN1C(=O)C1=CN(C)C2=CC=CC=C12	3580.4	Standard non polar	33892256
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC2=CC=CC=C2C=C1)NC(=O)C1CC(O)CN1C(=O)C1=CN(C)C2=CC=CC=C12	5408.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide,2TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC=C2C=CC=CC2=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1C(=O)C1=CN(C)C2=CC=CC=C12)[Si](C)(C)C	4962.2	Semi standard non polar	33892256
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide,2TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC=C2C=CC=CC2=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1C(=O)C1=CN(C)C2=CC=CC=C12)[Si](C)(C)C	4561.5	Standard non polar	33892256
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide,2TMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC=C2C=CC=CC2=C1)N(C(=O)C1CC(O[Si](C)(C)C)CN1C(=O)C1=CN(C)C2=CC=CC=C12)[Si](C)(C)C	6202.3	Standard polar	33892256
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide,2TBDMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC=C2C=CC=CC2=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)C1=CN(C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	5384.8	Semi standard non polar	33892256
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide,2TBDMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC=C2C=CC=CC2=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)C1=CN(C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4862.1	Standard non polar	33892256
N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide,2TBDMS,isomer #1	CN(CC1=CC=CC=C1)C(=O)C(CC1=CC=C2C=CC=CC2=C1)N(C(=O)C1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)C1=CN(C)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	6116.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide 10V, Positive-QTOF	splash10-052u-2920380000-f7ffeab5e3d585614325	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide 20V, Positive-QTOF	splash10-0006-8910220000-e3a857ed82f915191eb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide 40V, Positive-QTOF	splash10-052f-6900000000-3277dd09c540e0b6b378	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide 10V, Negative-QTOF	splash10-000i-0000190000-a7e6badb6cc8022d03c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide 20V, Negative-QTOF	splash10-0fbl-2685690000-573a096f1fa5fc2ac98d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide 40V, Negative-QTOF	splash10-0k96-5890000000-7c9ac713cd1f85207146	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

8658911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10483504

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(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide (HMDB0252274)

MOL for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

3D MOL for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

3D SDF for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

3D-SDF for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

PDB for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

3D PDB for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

SMILES for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

INCHI for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

Structure for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

3D Structure for HMDB0252274 (N(2)-(4-Hydroxy-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl)-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra