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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:46:55 UTC

Update Date

2021-09-26 22:52:31 UTC

HMDB ID

HMDB0244634

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

Description

1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(3-methylphenyl)-3-[(3r)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3h-1,4-benzodiazepin-3-yl]urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea 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

  Mrv1652309102123472D          

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 38 39  1  0  0  0  0
M  END

HMDB0244634
     RDKit          3D
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3...
 67 71  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309102123472D          

 39 43  0  0  0  0            999 V2000
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244634

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(NC(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)

> <INCHI_KEY>
YCXFHPUBGMMWJQ-UHFFFAOYSA-N

> <FORMULA>
C32H28N4O3

> <MOLECULAR_WEIGHT>
516.601

> <EXACT_MASS>
516.216140778

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.31161098377223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-methylphenyl)-1-{1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl}urea

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
6.062031123999999

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.247474073999005

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.354344914773407

> <JCHEM_PKA_STRONGEST_BASIC>
0.8204354161033203

> <JCHEM_POLAR_SURFACE_AREA>
90.87

> <JCHEM_REFRACTIVITY>
152.4227

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-methylphenyl)-1-{1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl}urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244634
     RDKit          3D
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3...
 67 71  0  0  0  0  0  0  0  0999 V2000
    7.7513   -1.6364   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.5406   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -1.9228    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -1.8316    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.3565    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -0.9749   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -0.4679   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.0871    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.1717    1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.5713    0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.1281    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.4934    1.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    2.9895    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    4.4341    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    5.2004    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    6.5529    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    7.2412    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    6.4829   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    5.0886   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    2.1711   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.7798   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    2.1642   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.9395   -2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.3182   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    0.9391   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.1144    0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -0.8999    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -2.2087    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -2.2241   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -3.4336    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -4.3501   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -5.5389   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -5.9026    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -5.0143    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -3.7946    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -2.8995    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.3009    1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -0.3238    2.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   -1.0737   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -0.7591   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   -2.5259   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8076   -1.7567   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -2.2841    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   -2.1174    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -1.3158    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.5160   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.4871   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    1.0968    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.6665    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    7.1859    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    8.3229    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    6.9535   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    4.6107   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    3.7099   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    2.6397   -3.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.4858   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -0.5927   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.0375    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.5662    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -4.1203   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -6.2447   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -6.8376   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -5.2631    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -1.9695    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -2.8224    3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -3.4344    2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -0.7693   -2.1450 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
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 13 20  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 26 37  1  0
 37 38  2  0
  6 39  2  0
 39  2  1  0
 37 11  1  0
 19 14  1  0
 25 20  1  0
 35 30  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 36 64  1  0
 36 65  1  0
 36 66  1  0
 39 67  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      15.429   7.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.889   7.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.119   6.296   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.579   6.296   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.809   7.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.579   8.964   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.119   8.964   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.809   4.963   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.269   4.963   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.499   6.296   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.499   3.629   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.959   3.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.291   2.242   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.251   1.038   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.789   1.899   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.585   2.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.251   2.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.918   2.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.918   4.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.251   5.169   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.585   4.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.789   5.359   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.291   5.017   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.447   6.861   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.975   7.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.632   8.816   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.761   9.863   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.233   9.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.575   7.908   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.447   0.398   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.575  -0.650   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.047  -0.196   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.233  -2.151   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.362  -3.199   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.019  -4.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.547  -5.154   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.418  -4.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.761  -2.605   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.632  -1.558   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   30                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   12                                                       
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   15   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0244634
HETATM    1  C1  UNL     1       7.751  -1.636  -2.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.844  -1.541  -0.984  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.332  -1.923   0.228  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.493  -1.832   1.306  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.183  -1.356   1.134  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.707  -0.975  -0.091  1.00  0.00           C  
HETATM    7  N1  UNL     1       3.411  -0.468  -0.322  1.00  0.00           N  
HETATM    8  C7  UNL     1       2.600   0.087   0.683  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.012   0.172   1.857  1.00  0.00           O  
HETATM   10  N2  UNL     1       1.271   0.571   0.374  1.00  0.00           N  
HETATM   11  C8  UNL     1       0.489   1.128   1.440  1.00  0.00           C  
HETATM   12  N3  UNL     1       0.167   2.493   1.096  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.669   2.989   0.217  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.757   4.434   0.135  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.178   5.200   0.865  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.053   6.553   0.928  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.967   7.241   0.302  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.881   6.483  -0.410  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.774   5.089  -0.490  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.400   2.171  -0.716  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.526   2.780  -1.956  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.253   2.164  -2.930  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.845   0.939  -2.645  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.725   0.318  -1.419  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.001   0.939  -0.468  1.00  0.00           C  
HETATM   26  N4  UNL     1      -1.855   0.114   0.701  1.00  0.00           N  
HETATM   27  C22 UNL     1      -2.833  -0.900   0.953  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.484  -2.209   0.380  1.00  0.00           C  
HETATM   29  O2  UNL     1      -1.334  -2.224  -0.210  1.00  0.00           O  
HETATM   30  C24 UNL     1      -3.226  -3.434   0.380  1.00  0.00           C  
HETATM   31  C25 UNL     1      -2.900  -4.350  -0.644  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.575  -5.539  -0.784  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.598  -5.903   0.059  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.914  -5.014   1.052  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.244  -3.795   1.221  1.00  0.00           C  
HETATM   36  C30 UNL     1      -4.607  -2.899   2.340  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.740   0.301   1.604  1.00  0.00           C  
HETATM   38  O3  UNL     1      -0.831  -0.324   2.665  1.00  0.00           O  
HETATM   39  C32 UNL     1       5.580  -1.074  -1.196  1.00  0.00           C  
HETATM   40  H1  UNL     1       7.650  -0.759  -2.839  1.00  0.00           H  
HETATM   41  H2  UNL     1       7.383  -2.526  -2.750  1.00  0.00           H  
HETATM   42  H3  UNL     1       8.808  -1.757  -1.885  1.00  0.00           H  
HETATM   43  H4  UNL     1       8.333  -2.284   0.352  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.815  -2.117   2.292  1.00  0.00           H  
HETATM   45  H6  UNL     1       4.543  -1.316   2.015  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.030  -0.516  -1.326  1.00  0.00           H  
HETATM   47  H8  UNL     1       0.955   0.487  -0.613  1.00  0.00           H  
HETATM   48  H9  UNL     1       1.043   1.097   2.386  1.00  0.00           H  
HETATM   49  H10 UNL     1       0.958   4.666   1.342  1.00  0.00           H  
HETATM   50  H11 UNL     1       0.758   7.186   1.485  1.00  0.00           H  
HETATM   51  H12 UNL     1      -1.057   8.323   0.359  1.00  0.00           H  
HETATM   52  H13 UNL     1      -2.706   6.954  -0.927  1.00  0.00           H  
HETATM   53  H14 UNL     1      -2.569   4.611  -1.015  1.00  0.00           H  
HETATM   54  H15 UNL     1      -0.989   3.710  -2.138  1.00  0.00           H  
HETATM   55  H16 UNL     1      -2.353   2.640  -3.897  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.417   0.486  -3.450  1.00  0.00           H  
HETATM   57  H18 UNL     1      -3.196  -0.593  -1.235  1.00  0.00           H  
HETATM   58  H19 UNL     1      -2.857  -1.038   2.038  1.00  0.00           H  
HETATM   59  H20 UNL     1      -3.864  -0.566   0.689  1.00  0.00           H  
HETATM   60  H21 UNL     1      -2.111  -4.120  -1.334  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.316  -6.245  -1.581  1.00  0.00           H  
HETATM   62  H23 UNL     1      -5.117  -6.838  -0.066  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.715  -5.263   1.739  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.056  -1.970   2.014  1.00  0.00           H  
HETATM   65  H26 UNL     1      -3.810  -2.822   3.114  1.00  0.00           H  
HETATM   66  H27 UNL     1      -5.458  -3.434   2.889  1.00  0.00           H  
HETATM   67  H28 UNL     1       5.186  -0.769  -2.145  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    3   39
CONECT    3    4   43
CONECT    4    5    5   44
CONECT    5    6   45
CONECT    6    7   39   39
CONECT    7    8   46
CONECT    8    9    9   10
CONECT   10   11   47
CONECT   11   12   37   48
CONECT   12   13   13
CONECT   13   14   20
CONECT   14   15   15   19
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   51
CONECT   18   19   19   52
CONECT   19   53
CONECT   20   21   21   25
CONECT   21   22   54
CONECT   22   23   23   55
CONECT   23   24   56
CONECT   24   25   25   57
CONECT   25   26
CONECT   26   27   37
CONECT   27   28   58   59
CONECT   28   29   29   30
CONECT   30   31   31   35
CONECT   31   32   60
CONECT   32   33   33   61
CONECT   33   34   62
CONECT   34   35   35   63
CONECT   35   36
CONECT   36   64   65   66
CONECT   37   38   38
CONECT   39   67
END

HMDB0244634
     RDKit          3D
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3...
 67 71  0  0  0  0  0  0  0  0999 V2000
    7.7513   -1.6364   -2.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445   -1.5406   -0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -1.9228    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4932   -1.8316    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -1.3565    1.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -0.9749   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -0.4679   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995    0.0871    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115    0.1717    1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.5713    0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.1281    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.4934    1.0957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    2.9895    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    4.4341    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    5.2004    0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0527    6.5529    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671    7.2412    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    6.4829   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738    5.0886   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004    2.1711   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.7798   -1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    2.1642   -2.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.9395   -2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248    0.3182   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    0.9391   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.1144    0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -0.8999    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839   -2.2087    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336   -2.2241   -0.2096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -3.4336    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -4.3501   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -5.5389   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982   -5.9026    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -5.0143    1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440   -3.7946    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -2.8995    2.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    0.3009    1.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307   -0.3238    2.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5804   -1.0737   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -0.7591   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   -2.5259   -2.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8076   -1.7567   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -2.2841    0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   -2.1174    2.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430   -1.3158    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -0.5160   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    0.4871   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431    1.0968    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    4.6665    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    7.1859    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    8.3229    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    6.9535   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    4.6107   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885    3.7099   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    2.6397   -3.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    0.4858   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957   -0.5927   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -1.0375    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.5662    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -4.1203   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -6.2447   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -6.8376   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -5.2631    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556   -1.9695    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8104   -2.8224    3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4579   -3.4344    2.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856   -0.7693   -2.1450 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  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
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 26 37  1  0
 37 38  2  0
  6 39  2  0
 39  2  1  0
 37 11  1  0
 19 14  1  0
 25 20  1  0
 35 30  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
 10 47  1  0
 11 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 27 58  1  0
 27 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 36 64  1  0
 36 65  1  0
 36 66  1  0
 39 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈N₄O₃

Average Molecular Weight

516.601

Monoisotopic Molecular Weight

516.216140778

IUPAC Name

3-(3-methylphenyl)-1-{1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl}urea

Traditional Name

3-(3-methylphenyl)-1-{1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl}urea

CAS Registry Number

Not Available

SMILES

CC1=CC(NC(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)=CC=C1

InChI Identifier

InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)

InChI Key

YCXFHPUBGMMWJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Benzodiazepine
1,4-benzodiazepine
Alpha-amino acid or derivatives
N-phenylurea
Benzoyl
Aryl alkyl ketone
Toluene
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Ketimine
Lactam
Urea
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Imine
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
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	4.02	ALOGPS
logP	6.06	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	0.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.87 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.42 m³·mol⁻¹	ChemAxon
Polarizability	56.31 Å³	ChemAxon
Number of Rings	5	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]+	217.491	30932474
DeepCCS	[M-H]-	215.096	30932474
DeepCCS	[M-2H]-	247.98	30932474
DeepCCS	[M+Na]+	223.404	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	225.9	32859911
AllCCS	[M+NH4]+	229.6	32859911
AllCCS	[M+Na]+	230.2	32859911
AllCCS	[M-H]-	211.6	32859911
AllCCS	[M+Na-2H]-	211.5	32859911
AllCCS	[M+HCOO]-	211.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea	CC1=CC(NC(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)=CC=C1	5664.0	Standard polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea	CC1=CC(NC(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)=CC=C1	3781.2	Standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea	CC1=CC(NC(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)=CC=C1	4652.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TMS,isomer #1	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)=C1	4274.8	Semi standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TMS,isomer #1	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)=C1	4036.5	Standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TMS,isomer #1	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)=C1	6140.9	Standard polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TMS,isomer #2	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)=C1	4428.8	Semi standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TMS,isomer #2	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)=C1	4022.0	Standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TMS,isomer #2	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)=C1	6333.3	Standard polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,2TMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)[Si](C)(C)C)=C1	4251.3	Semi standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,2TMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)[Si](C)(C)C)=C1	3976.9	Standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,2TMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C)[Si](C)(C)C)=C1	5706.5	Standard polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TBDMS,isomer #1	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)=C1	4463.8	Semi standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TBDMS,isomer #1	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)=C1	4250.6	Standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TBDMS,isomer #1	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)=C1	6068.8	Standard polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TBDMS,isomer #2	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)=C1	4594.3	Semi standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TBDMS,isomer #2	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)=C1	4232.0	Standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,1TBDMS,isomer #2	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)=C1	6203.9	Standard polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,2TBDMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4585.5	Semi standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,2TBDMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4410.8	Standard non polar	33892256
1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea,2TBDMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(CC(=O)C3=CC=CC=C3C)C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	5650.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea 10V, Positive-QTOF	splash10-014i-0109060000-1d140a33f1209e51a046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea 20V, Positive-QTOF	splash10-00lu-5859020000-62bbeedd683bc0a7ef73	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea 40V, Positive-QTOF	splash10-0006-4592000000-686e92984e779519e168	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea 10V, Negative-QTOF	splash10-014i-0201090000-5b572f29d50df41ff035	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea 20V, Negative-QTOF	splash10-066r-0605590000-a3a51240a8f7093777e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea 40V, Negative-QTOF	splash10-00kf-7983200000-6864e1c99e7e7fae51b0	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

2695123

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3452843

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 1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (HMDB0244634)

MOL for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

3D MOL for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

3D SDF for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

3D-SDF for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

PDB for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

3D PDB for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

SMILES for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

INCHI for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

Structure for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

3D Structure for HMDB0244634 (1-(3-Methylphenyl)-3-[(3R)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra