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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:57:51 UTC

Update Date

2021-09-26 23:17:49 UTC

HMDB ID

HMDB0259956

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea

Description

1-cycloheptyl-1-({3-[(1-cycloheptyl{[4-(dimethylamino)phenyl]carbamoyl}amino)methyl]phenyl}methyl)-3-[4-(dimethylamino)phenyl]urea belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on 1-cycloheptyl-1-({3-[(1-cycloheptyl{[4-(dimethylamino)phenyl]carbamoyl}amino)methyl]phenyl}methyl)-3-[4-(dimethylamino)phenyl]urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]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


  Mrv1652309122100582D          

 48 52  0  0  0  0            999 V2000
    2.3496   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4930   -6.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6377   -9.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233  -10.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -6.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5210   -7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -7.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -6.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -5.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824   -5.5942    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 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
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 42 48  1  0  0  0  0
M  END

HMDB0259956
     RDKit          3D
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]m...
104108  0  0  0  0  0  0  0  0999 V2000
   -8.8401    4.5136    3.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6902    3.8749    2.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6729    4.2281    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6222    2.9695    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4613    1.1832    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1099   -0.6566    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.7756   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9386   -1.5028    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3381    1.4792    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    1.2960    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    0.1777   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.1593   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -0.6803   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.1754   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490   -0.3346   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    1.5549   -0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    2.3831   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    3.7667   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    4.6128   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159    4.1608   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7617    5.1085   -0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    6.5125   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1278    4.6548   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510    2.8235   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    1.9624   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -2.0942   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -2.8915   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5646   -3.7317    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8941    6.8197   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
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 20 21  2  0
 20 22  1  0
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M  END


  Mrv1652309122100582D          

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M  END
> <DATABASE_ID>
HMDB0259956

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=C(NC(=O)N(CC2=CC(CN(C3CCCCCC3)C(=O)NC3=CC=C(C=C3)N(C)C)=CC=C2)C2CCCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48)

> <INCHI_KEY>
LZQSLXDZJBXHRS-UHFFFAOYSA-N

> <FORMULA>
C40H56N6O2

> <MOLECULAR_WEIGHT>
652.928

> <EXACT_MASS>
652.446475067

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.94957308884946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-cycloheptyl-1-({3-[(1-cycloheptyl{[4-(dimethylamino)phenyl]carbamoyl}amino)methyl]phenyl}methyl)-3-[4-(dimethylamino)phenyl]urea

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
8.828992091333335

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174750366528752

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57269034357774

> <JCHEM_PKA_STRONGEST_BASIC>
4.8116890653689115

> <JCHEM_POLAR_SURFACE_AREA>
71.16

> <JCHEM_REFRACTIVITY>
202.03699999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cycloheptyl-1-({3-[(1-cycloheptyl{[4-(dimethylamino)phenyl]carbamoyl}amino)methyl]phenyl}methyl)-3-[4-(dimethylamino)phenyl]urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259956
     RDKit          3D
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]m...
104108  0  0  0  0  0  0  0  0999 V2000
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    2.1884   -5.3624    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -3.7865    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -3.5020    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -1.8894    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -3.0779    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.6072   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -3.0410   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -3.5892    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -3.0305   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -5.5203   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -5.1392   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -5.6688   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229   -4.2151   -2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -4.0695   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -3.9139   -4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -2.2363   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.7293   -3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.6955   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.6389   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153    1.6744    3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535    3.1997    3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  2  0
 11 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
 47 48  2  0
 48  4  1  0
 39 13  1  0
 46 40  1  0
 31 23  1  0
 38 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  5 55  1  0
  6 56  1  0
  8 57  1  0
 12 58  1  0
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 37 86  1  0
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 43 96  1  0
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 45100  1  0
 46101  1  0
 46102  1  0
 47103  1  0
 48104  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       4.386  -1.300   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       5.720  -2.070   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.053  -1.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.720  -3.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.053  -4.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.053  -5.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.720  -6.690   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.386  -5.920   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.386  -4.380   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.720  -8.230   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.053  -9.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.387  -8.230   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       7.053 -10.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.387 -11.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.387 -12.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.721 -13.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.721 -15.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.387 -15.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.053 -15.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.053 -13.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.054 -15.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      12.388 -15.160   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      12.388 -13.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.001 -12.952   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.658 -11.450   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.618 -10.246   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.158 -10.246   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.118 -11.450   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.776 -12.952   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.722 -15.930   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.722 -17.470   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      15.055 -15.160   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      16.389 -15.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.723 -15.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.056 -15.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.056 -17.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.723 -18.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.389 -17.470   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      20.390 -18.240   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      21.724 -17.470   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.390 -19.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.720 -11.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.835 -12.846   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.706 -13.893   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.183 -13.664   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.413 -12.330   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.976 -10.896   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.447 -10.443   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23                                                       
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   13   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   42                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0259956
HETATM    1  C1  UNL     1      -8.840   4.514   3.432  1.00  0.00           C  
HETATM    2  N1  UNL     1      -8.690   3.875   2.132  1.00  0.00           N  
HETATM    3  C2  UNL     1      -9.673   4.228   1.130  1.00  0.00           C  
HETATM    4  C3  UNL     1      -7.622   2.969   1.928  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.422   2.321   0.733  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.345   1.437   0.593  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.461   1.183   1.619  1.00  0.00           C  
HETATM    8  N2  UNL     1      -4.377   0.287   1.518  1.00  0.00           N  
HETATM    9  C7  UNL     1      -4.110  -0.657   0.523  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.909  -0.776  -0.433  1.00  0.00           O  
HETATM   11  N3  UNL     1      -2.966  -1.507   0.528  1.00  0.00           N  
HETATM   12  C8  UNL     1      -1.939  -1.503   1.532  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.830  -0.550   1.264  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.686   0.595   2.052  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.338   1.479   1.794  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.252   1.296   0.781  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.131   0.178  -0.006  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.026  -0.159  -1.141  1.00  0.00           C  
HETATM   19  N4  UNL     1       3.301  -0.680  -0.782  1.00  0.00           N  
HETATM   20  C15 UNL     1       4.429   0.175  -0.651  1.00  0.00           C  
HETATM   21  O2  UNL     1       5.549  -0.335  -0.276  1.00  0.00           O  
HETATM   22  N5  UNL     1       4.423   1.555  -0.905  1.00  0.00           N  
HETATM   23  C16 UNL     1       5.552   2.383  -0.778  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.331   3.767  -0.596  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.398   4.613  -0.489  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.716   4.161  -0.551  1.00  0.00           C  
HETATM   27  N6  UNL     1       8.762   5.109  -0.433  1.00  0.00           N  
HETATM   28  C20 UNL     1       8.482   6.513  -0.277  1.00  0.00           C  
HETATM   29  C21 UNL     1      10.128   4.655  -0.465  1.00  0.00           C  
HETATM   30  C22 UNL     1       7.951   2.824  -0.728  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.854   1.962  -0.838  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.460  -2.094  -0.564  1.00  0.00           C  
HETATM   33  C25 UNL     1       3.207  -2.891  -1.819  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.679  -4.278  -1.562  1.00  0.00           C  
HETATM   35  C27 UNL     1       3.680  -5.062  -0.767  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.252  -5.075   0.672  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.565  -3.732   1.280  1.00  0.00           C  
HETATM   38  C30 UNL     1       2.710  -2.631   0.631  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.084  -0.722   0.260  1.00  0.00           C  
HETATM   40  C32 UNL     1      -2.840  -2.471  -0.576  1.00  0.00           C  
HETATM   41  C33 UNL     1      -4.003  -3.437  -0.526  1.00  0.00           C  
HETATM   42  C34 UNL     1      -3.725  -4.768  -1.153  1.00  0.00           C  
HETATM   43  C35 UNL     1      -4.120  -4.682  -2.619  1.00  0.00           C  
HETATM   44  C36 UNL     1      -3.145  -3.758  -3.300  1.00  0.00           C  
HETATM   45  C37 UNL     1      -3.468  -2.335  -2.989  1.00  0.00           C  
HETATM   46  C38 UNL     1      -2.665  -1.753  -1.863  1.00  0.00           C  
HETATM   47  C39 UNL     1      -5.683   1.850   2.819  1.00  0.00           C  
HETATM   48  C40 UNL     1      -6.738   2.707   2.931  1.00  0.00           C  
HETATM   49  H1  UNL     1      -9.833   5.000   3.551  1.00  0.00           H  
HETATM   50  H2  UNL     1      -8.078   5.302   3.561  1.00  0.00           H  
HETATM   51  H3  UNL     1      -8.785   3.755   4.255  1.00  0.00           H  
HETATM   52  H4  UNL     1     -10.594   3.602   1.301  1.00  0.00           H  
HETATM   53  H5  UNL     1      -9.958   5.305   1.230  1.00  0.00           H  
HETATM   54  H6  UNL     1      -9.316   4.104   0.103  1.00  0.00           H  
HETATM   55  H7  UNL     1      -8.096   2.497  -0.093  1.00  0.00           H  
HETATM   56  H8  UNL     1      -6.231   0.961  -0.373  1.00  0.00           H  
HETATM   57  H9  UNL     1      -3.660   0.329   2.307  1.00  0.00           H  
HETATM   58  H10 UNL     1      -2.432  -1.278   2.513  1.00  0.00           H  
HETATM   59  H11 UNL     1      -1.522  -2.544   1.692  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.398   0.750   2.860  1.00  0.00           H  
HETATM   61  H13 UNL     1       0.425   2.353   2.417  1.00  0.00           H  
HETATM   62  H14 UNL     1       2.054   1.990   0.584  1.00  0.00           H  
HETATM   63  H15 UNL     1       1.448  -0.841  -1.814  1.00  0.00           H  
HETATM   64  H16 UNL     1       2.160   0.760  -1.785  1.00  0.00           H  
HETATM   65  H17 UNL     1       3.526   2.050  -1.229  1.00  0.00           H  
HETATM   66  H18 UNL     1       4.329   4.134  -0.545  1.00  0.00           H  
HETATM   67  H19 UNL     1       6.222   5.660  -0.352  1.00  0.00           H  
HETATM   68  H20 UNL     1       7.807   6.645   0.596  1.00  0.00           H  
HETATM   69  H21 UNL     1       9.412   7.097  -0.189  1.00  0.00           H  
HETATM   70  H22 UNL     1       7.894   6.820  -1.175  1.00  0.00           H  
HETATM   71  H23 UNL     1      10.339   4.220  -1.469  1.00  0.00           H  
HETATM   72  H24 UNL     1      10.243   3.853   0.299  1.00  0.00           H  
HETATM   73  H25 UNL     1      10.792   5.473  -0.191  1.00  0.00           H  
HETATM   74  H26 UNL     1       8.946   2.446  -0.780  1.00  0.00           H  
HETATM   75  H27 UNL     1       7.070   0.916  -1.000  1.00  0.00           H  
HETATM   76  H28 UNL     1       4.555  -2.256  -0.306  1.00  0.00           H  
HETATM   77  H29 UNL     1       2.484  -2.411  -2.517  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.197  -3.049  -2.346  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.664  -4.775  -2.581  1.00  0.00           H  
HETATM   80  H32 UNL     1       1.650  -4.332  -1.214  1.00  0.00           H  
HETATM   81  H33 UNL     1       3.841  -6.084  -1.174  1.00  0.00           H  
HETATM   82  H34 UNL     1       4.686  -4.575  -0.805  1.00  0.00           H  
HETATM   83  H35 UNL     1       3.897  -5.816   1.198  1.00  0.00           H  
HETATM   84  H36 UNL     1       2.188  -5.362   0.782  1.00  0.00           H  
HETATM   85  H37 UNL     1       3.408  -3.787   2.367  1.00  0.00           H  
HETATM   86  H38 UNL     1       4.619  -3.502   1.022  1.00  0.00           H  
HETATM   87  H39 UNL     1       2.533  -1.889   1.410  1.00  0.00           H  
HETATM   88  H40 UNL     1       1.720  -3.078   0.370  1.00  0.00           H  
HETATM   89  H41 UNL     1      -0.013  -1.607  -0.358  1.00  0.00           H  
HETATM   90  H42 UNL     1      -1.899  -3.041  -0.391  1.00  0.00           H  
HETATM   91  H43 UNL     1      -4.202  -3.589   0.581  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.934  -3.031  -0.963  1.00  0.00           H  
HETATM   93  H45 UNL     1      -4.413  -5.520  -0.676  1.00  0.00           H  
HETATM   94  H46 UNL     1      -2.704  -5.139  -1.020  1.00  0.00           H  
HETATM   95  H47 UNL     1      -4.170  -5.669  -3.108  1.00  0.00           H  
HETATM   96  H48 UNL     1      -5.123  -4.215  -2.687  1.00  0.00           H  
HETATM   97  H49 UNL     1      -2.118  -4.070  -3.042  1.00  0.00           H  
HETATM   98  H50 UNL     1      -3.298  -3.914  -4.403  1.00  0.00           H  
HETATM   99  H51 UNL     1      -4.541  -2.236  -2.753  1.00  0.00           H  
HETATM  100  H52 UNL     1      -3.318  -1.729  -3.939  1.00  0.00           H  
HETATM  101  H53 UNL     1      -3.015  -0.695  -1.734  1.00  0.00           H  
HETATM  102  H54 UNL     1      -1.587  -1.639  -2.140  1.00  0.00           H  
HETATM  103  H55 UNL     1      -5.015   1.674   3.630  1.00  0.00           H  
HETATM  104  H56 UNL     1      -6.853   3.200   3.908  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    4
CONECT    3   52   53   54
CONECT    4    5    5   48
CONECT    5    6   55
CONECT    6    7    7   56
CONECT    7    8   47
CONECT    8    9   57
CONECT    9   10   10   11
CONECT   11   12   40
CONECT   12   13   58   59
CONECT   13   14   14   39
CONECT   14   15   60
CONECT   15   16   16   61
CONECT   16   17   62
CONECT   17   18   39   39
CONECT   18   19   63   64
CONECT   19   20   32
CONECT   20   21   21   22
CONECT   22   23   65
CONECT   23   24   24   31
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   27   30
CONECT   27   28   29
CONECT   28   68   69   70
CONECT   29   71   72   73
CONECT   30   31   31   74
CONECT   31   75
CONECT   32   33   38   76
CONECT   33   34   77   78
CONECT   34   35   79   80
CONECT   35   36   81   82
CONECT   36   37   83   84
CONECT   37   38   85   86
CONECT   38   87   88
CONECT   39   89
CONECT   40   41   46   90
CONECT   41   42   91   92
CONECT   42   43   93   94
CONECT   43   44   95   96
CONECT   44   45   97   98
CONECT   45   46   99  100
CONECT   46  101  102
CONECT   47   48   48  103
CONECT   48  104
END

HMDB0259956
     RDKit          3D
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]m...
104108  0  0  0  0  0  0  0  0999 V2000
   -8.8401    4.5136    3.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6902    3.8749    2.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6729    4.2281    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6222    2.9695    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224    2.3211    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447    1.4367    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4613    1.1832    1.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    0.2866    1.5182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1099   -0.6566    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.7756   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -1.5066    0.5276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -1.5028    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -0.5504    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    0.5948    2.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    1.4792    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    1.2960    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    0.1777   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.1593   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -0.6803   -0.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.1754   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490   -0.3346   -0.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    1.5549   -0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    2.3831   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    3.7667   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    4.6128   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159    4.1608   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7617    5.1085   -0.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    6.5125   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1278    4.6548   -0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510    2.8235   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    1.9624   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -2.0942   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -2.8915   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -4.2778   -1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -5.0622   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   -5.0750    0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -3.7317    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -2.6309    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -0.7223    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -2.4715   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -3.4367   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250   -4.7676   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -4.6820   -2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -3.7582   -3.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -2.3348   -2.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -1.7527   -1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6828    1.8503    2.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7379    2.7067    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333    5.0004    3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0779    5.3020    3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7854    3.7546    4.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5941    3.6019    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9580    5.3053    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3162    4.1042    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0964    2.4973   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315    0.9611   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.3293    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -1.2779    2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.5441    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    0.7496    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    2.3532    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    1.9902    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -0.8413   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.7597   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    2.0501   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3285    4.1343   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    5.6599   -0.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8075    6.6451    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4117    7.0975   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    6.8197   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3387    4.2197   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    3.8527    0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7915    5.4728   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9456    2.4455   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0698    0.9157   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -2.2564   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -2.4112   -2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -3.0486   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -4.7750   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -4.3324   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -6.0841   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855   -4.5751   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -5.8155    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884   -5.3624    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -3.7865    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186   -3.5020    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -1.8894    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -3.0779    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126   -1.6072   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8988   -3.0410   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024   -3.5892    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -3.0305   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132   -5.5203   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -5.1392   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -5.6688   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229   -4.2151   -2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183   -4.0695   -3.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -3.9139   -4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -2.2363   -2.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.7293   -3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.6955   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -1.6389   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0153    1.6744    3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8535    3.1997    3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 12 13  1  0
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 14 15  1  0
 15 16  2  0
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 20 22  1  0
 22 23  1  0
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 24 25  1  0
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 27 29  1  0
 26 30  1  0
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 19 32  1  0
 32 33  1  0
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 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 17 39  2  0
 11 40  1  0
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 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
  7 47  1  0
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  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  5 55  1  0
  6 56  1  0
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 48104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Bis((1-cycloheptyl-3-(4-dimethylaminophenyl)ureido)methyl)benzene dihydrochloride	MeSH
YM 17E	MeSH

Chemical Formula

C₄₀H₅₆N₆O₂

Average Molecular Weight

652.928

Monoisotopic Molecular Weight

652.446475067

IUPAC Name

1-cycloheptyl-1-({3-[(1-cycloheptyl{[4-(dimethylamino)phenyl]carbamoyl}amino)methyl]phenyl}methyl)-3-[4-(dimethylamino)phenyl]urea

Traditional Name

1-cycloheptyl-1-({3-[(1-cycloheptyl{[4-(dimethylamino)phenyl]carbamoyl}amino)methyl]phenyl}methyl)-3-[4-(dimethylamino)phenyl]urea

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=C(NC(=O)N(CC2=CC(CN(C3CCCCCC3)C(=O)NC3=CC=C(C=C3)N(C)C)=CC=C2)C2CCCCCC2)C=C1

InChI Identifier

InChI=1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48)

InChI Key

LZQSLXDZJBXHRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Urea
Tertiary amine
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.75	ALOGPS
logP	8.83	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.57	ChemAxon
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.16 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	202.04 m³·mol⁻¹	ChemAxon
Polarizability	75.95 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
AllCCS	[M+H]+	256.835	32859911
AllCCS	[M+H-H2O]+	256.341	32859911
AllCCS	[M+Na]+	257.367	32859911
AllCCS	[M+NH4]+	257.254	32859911
AllCCS	[M-H]-	212.687	32859911
AllCCS	[M+Na-2H]-	216.549	32859911
AllCCS	[M+HCOO]-	220.887	32859911
DeepCCS	[M+H]+	263.505	30932474
DeepCCS	[M-H]-	261.61	30932474
DeepCCS	[M-2H]-	294.85	30932474
DeepCCS	[M+Na]+	269.365	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea	CN(C)C1=CC=C(NC(=O)N(CC2=CC(CN(C3CCCCCC3)C(=O)NC3=CC=C(C=C3)N(C)C)=CC=C2)C2CCCCCC2)C=C1	5214.5	Standard polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea	CN(C)C1=CC=C(NC(=O)N(CC2=CC(CN(C3CCCCCC3)C(=O)NC3=CC=C(C=C3)N(C)C)=CC=C2)C2CCCCCC2)C=C1	4599.3	Standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea	CN(C)C1=CC=C(NC(=O)N(CC2=CC(CN(C3CCCCCC3)C(=O)NC3=CC=C(C=C3)N(C)C)=CC=C2)C2CCCCCC2)C=C1	6055.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,1TMS,isomer #1	CN(C)C1=CC=C(NC(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)C=C1	5612.7	Semi standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,1TMS,isomer #1	CN(C)C1=CC=C(NC(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)C=C1	4870.8	Standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,1TMS,isomer #1	CN(C)C1=CC=C(NC(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)C=C1	6757.0	Standard polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,2TMS,isomer #1	CN(C)C1=CC=C(N(C(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)[Si](C)(C)C)C=C1	5228.2	Semi standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,2TMS,isomer #1	CN(C)C1=CC=C(N(C(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)[Si](C)(C)C)C=C1	4625.3	Standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,2TMS,isomer #1	CN(C)C1=CC=C(N(C(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)[Si](C)(C)C)C=C1	6467.0	Standard polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #1	CN(C)C1=CC=C(NC(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C(C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)C=C1	5799.5	Semi standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #1	CN(C)C1=CC=C(NC(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C(C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)C=C1	4994.0	Standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,1TBDMS,isomer #1	CN(C)C1=CC=C(NC(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C(C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)C=C1	6788.7	Standard polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,2TBDMS,isomer #1	CN(C)C1=CC=C(N(C(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C(C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	5589.4	Semi standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,2TBDMS,isomer #1	CN(C)C1=CC=C(N(C(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C(C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	4871.3	Standard non polar	33892256
1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea,2TBDMS,isomer #1	CN(C)C1=CC=C(N(C(=O)N(CC2=CC=CC(CN(C(=O)N(C3=CC=C(N(C)C)C=C3)[Si](C)(C)C(C)(C)C)C3CCCCCC3)=C2)C2CCCCCC2)[Si](C)(C)C(C)(C)C)C=C1	6475.8	Standard polar	33892256

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

156906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea (HMDB0259956)

MOL for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

3D MOL for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

3D SDF for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

3D-SDF for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

PDB for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

3D PDB for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

SMILES for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

INCHI for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

Structure for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

3D Structure for HMDB0259956 (1-Cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized