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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:57:59 UTC

Update Date

2021-09-26 23:16:56 UTC

HMDB ID

HMDB0259406

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-

Description

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole-2-carboxamide belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review very few articles have been published on 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-n-(2-methylpropyl)-n-((3s,5r)-5-(4-morpholinylcarbonyl)-3-piperidinyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)- 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


  Mrv1652309112123582D          

 36 39  0  0  0  0            999 V2000
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0259406
     RDKit          3D
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,...
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.1539    1.9526    5.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112123582D          

 36 39  0  0  0  0            999 V2000
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    3.5635    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    0.0320    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259406

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCCCN1C(=NC2=CC=CC=C12)C(=O)N(CC(C)C)C1CNCC(C1)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3

> <INCHI_KEY>
RHIBAIKQWJNESW-UHFFFAOYSA-N

> <FORMULA>
C27H41N5O4

> <MOLECULAR_WEIGHT>
499.656

> <EXACT_MASS>
499.31585482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.703715568783096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole-2-carboxamide

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.8350896163333332

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.848171554033394

> <JCHEM_POLAR_SURFACE_AREA>
88.93000000000002

> <JCHEM_REFRACTIVITY>
139.2235

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-benzodiazole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259406
     RDKit          3D
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,...
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.1539    1.9526    5.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    2.2937    3.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.1344    2.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    1.4635    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    2.1088    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    2.4020    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.1998   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.3426   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    0.4388    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    1.4077    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.4675    0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.6132   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -2.8927   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -2.9660    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -3.9065   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.2011    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -1.1719    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -2.1302    1.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.4270    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.8738    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   -0.4233   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -0.8817    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    0.4022   -1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.0641   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    1.8159   -3.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4070    2.7117   -2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4275    2.0667   -1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536    0.6343   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.0846    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.5868   -1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -0.3609   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.0799   -2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686   -0.6162   -3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.5162   -2.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.2094   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    0.7679   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    1.2399    5.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    1.5147    4.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229    2.8609    5.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.4385    3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    0.7194    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.5059    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    2.1149    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    3.0948    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.4161    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    3.0546   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.9281    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -1.4130   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -1.7727   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -3.2500    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -3.8930    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -3.0973   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -2.0662    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -3.4870   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -3.8992   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -4.8965   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.7976    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -1.6654    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -0.5794    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -2.8356    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -0.5056    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898   -1.9438    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -1.7422   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    0.3590   -2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    1.8754   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    2.3799   -3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    1.0333   -3.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6822    2.6788   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308    2.1013   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676    0.3487   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3823   -0.0587   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.3113   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958    1.0959    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -1.9582   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648   -1.1664   -3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    0.8524   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    2.0903   -1.2196 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  1  0
  5  6  1  0
  6  7  1  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  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 20 29  1  0
  8 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  7  1  0
 29 16  1  0
 36 31  1  0
 28 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  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      -2.136  -3.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.816  -1.994   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.961  -0.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.352  -1.518   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.793  -2.549   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.473  -4.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.617  -5.086   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.297  -6.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.168  -7.068   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.312  -6.037   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.992  -4.531   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.441  -7.623   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.906  -7.147   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.121  -9.129   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.266 -10.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.945 -11.666   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.481 -12.142   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.336 -11.111   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.657  -9.605   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.257  -2.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.402  -3.103   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.578  -0.567   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.547   0.578   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.317   1.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.841   3.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.872   4.521   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.378   4.200   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.854   2.736   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.823   1.591   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.984   0.060   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.318  -0.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.652   0.060   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.986  -0.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.319   0.060   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.653  -0.710   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.987   0.060   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    5   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0259406
HETATM    1  C1  UNL     1       6.154   1.953   5.026  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.637   2.294   3.764  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.499   1.134   2.999  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.925   1.464   1.636  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.570   2.109   1.743  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.044   2.402   0.360  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.909   1.200  -0.457  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.875   0.343  -0.551  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.615   0.439   0.210  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.506   1.408   1.003  1.00  0.00           O  
HETATM   11  N2  UNL     1      -0.457  -0.467   0.105  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.432  -1.613  -0.737  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.013  -2.893  -0.126  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.332  -2.966   0.491  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.020  -3.906  -1.313  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.670  -0.201   0.903  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.862  -1.172   2.009  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.934  -2.130   1.855  1.00  0.00           N  
HETATM   19  C14 UNL     1      -4.182  -1.427   1.603  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.999  -0.874   0.191  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.328  -0.423  -0.249  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.349  -0.882   0.454  1.00  0.00           O  
HETATM   23  N4  UNL     1      -5.710   0.402  -1.292  1.00  0.00           N  
HETATM   24  C17 UNL     1      -4.763   1.064  -2.175  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.615   1.816  -3.230  1.00  0.00           C  
HETATM   26  O4  UNL     1      -6.407   2.712  -2.543  1.00  0.00           O  
HETATM   27  C19 UNL     1      -7.428   2.067  -1.902  1.00  0.00           C  
HETATM   28  C20 UNL     1      -7.154   0.634  -1.557  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.877   0.085   0.104  1.00  0.00           C  
HETATM   30  N5  UNL     1       2.203  -0.587  -1.453  1.00  0.00           N  
HETATM   31  C22 UNL     1       3.396  -0.361  -1.931  1.00  0.00           C  
HETATM   32  C23 UNL     1       4.125  -1.080  -2.888  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.369  -0.616  -3.213  1.00  0.00           C  
HETATM   34  C25 UNL     1       5.858   0.516  -2.606  1.00  0.00           C  
HETATM   35  C26 UNL     1       5.125   1.209  -1.667  1.00  0.00           C  
HETATM   36  C27 UNL     1       3.865   0.768  -1.315  1.00  0.00           C  
HETATM   37  H1  UNL     1       5.447   1.240   5.500  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.164   1.515   4.966  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.223   2.861   5.671  1.00  0.00           H  
HETATM   40  H4  UNL     1       4.857   0.438   3.568  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.515   0.719   2.849  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.818   0.506   1.106  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.650   2.115   1.127  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.622   3.095   2.262  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.914   1.416   2.303  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.801   3.055  -0.160  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.086   2.928   0.377  1.00  0.00           H  
HETATM   48  H12 UNL     1       0.078  -1.413  -1.726  1.00  0.00           H  
HETATM   49  H13 UNL     1      -1.507  -1.773  -1.081  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.757  -3.250   0.612  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.426  -3.893   1.107  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.095  -3.097  -0.311  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.631  -2.066   1.061  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.773  -3.487  -2.012  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.972  -3.899  -1.786  1.00  0.00           H  
HETATM   56  H20 UNL     1       0.261  -4.897  -0.940  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.443   0.798   1.465  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.916  -1.665   2.357  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.170  -0.579   2.942  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.984  -2.836   2.595  1.00  0.00           H  
HETATM   61  H25 UNL     1      -4.126  -0.506   2.258  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.090  -1.944   1.802  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.736  -1.742  -0.493  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.154   0.359  -2.753  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.192   1.875  -1.685  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.936   2.380  -3.889  1.00  0.00           H  
HETATM   67  H31 UNL     1      -6.192   1.033  -3.767  1.00  0.00           H  
HETATM   68  H32 UNL     1      -7.682   2.679  -0.994  1.00  0.00           H  
HETATM   69  H33 UNL     1      -8.331   2.101  -2.561  1.00  0.00           H  
HETATM   70  H34 UNL     1      -7.768   0.349  -0.693  1.00  0.00           H  
HETATM   71  H35 UNL     1      -7.382  -0.059  -2.383  1.00  0.00           H  
HETATM   72  H36 UNL     1      -2.611   0.311  -0.981  1.00  0.00           H  
HETATM   73  H37 UNL     1      -3.296   1.096   0.433  1.00  0.00           H  
HETATM   74  H38 UNL     1       3.691  -1.958  -3.339  1.00  0.00           H  
HETATM   75  H39 UNL     1       5.965  -1.166  -3.960  1.00  0.00           H  
HETATM   76  H40 UNL     1       6.838   0.852  -2.878  1.00  0.00           H  
HETATM   77  H41 UNL     1       5.546   2.090  -1.220  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8   36
CONECT    8    9   30   30
CONECT    9   10   10   11
CONECT   11   12   16
CONECT   12   13   48   49
CONECT   13   14   15   50
CONECT   14   51   52   53
CONECT   15   54   55   56
CONECT   16   17   29   57
CONECT   17   18   58   59
CONECT   18   19   60
CONECT   19   20   61   62
CONECT   20   21   29   63
CONECT   21   22   22   23
CONECT   23   24   28
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27
CONECT   27   28   68   69
CONECT   28   70   71
CONECT   29   72   73
CONECT   30   31
CONECT   31   32   32   36
CONECT   32   33   74
CONECT   33   34   34   75
CONECT   34   35   76
CONECT   35   36   36   77
END

HMDB0259406
     RDKit          3D
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,...
 77 80  0  0  0  0  0  0  0  0999 V2000
    6.1539    1.9526    5.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    2.2937    3.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    1.1344    2.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    1.4635    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    2.1088    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    2.4020    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    1.1998   -0.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.3426   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    0.4388    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    1.4077    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -0.4675    0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.6132   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -2.8927   -0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -2.9660    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -3.9065   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703   -0.2011    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8615   -1.1719    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -2.1302    1.8550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824   -1.4270    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.8738    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   -0.4233   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3494   -0.8817    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    0.4022   -1.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635    1.0641   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6153    1.8159   -3.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4070    2.7117   -2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4275    2.0667   -1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536    0.6343   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.0846    0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.5868   -1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -0.3609   -1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -1.0799   -2.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3686   -0.6162   -3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    0.5162   -2.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.2094   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    0.7679   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    1.2399    5.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    1.5147    4.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2229    2.8609    5.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    0.4385    3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    0.7194    2.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.5059    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6501    2.1149    1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    3.0948    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.4161    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    3.0546   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    2.9281    0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -1.4130   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -1.7727   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -3.2500    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -3.8930    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -3.0973   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -2.0662    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -3.4870   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716   -3.8992   -1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -4.8965   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    0.7976    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -1.6654    2.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -0.5794    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -2.8356    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1257   -0.5056    2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898   -1.9438    1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -1.7422   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    0.3590   -2.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1923    1.8754   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359    2.3799   -3.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924    1.0333   -3.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6822    2.6788   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308    2.1013   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676    0.3487   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3823   -0.0587   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.3113   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958    1.0959    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -1.9582   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9648   -1.1664   -3.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377    0.8524   -2.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    2.0903   -1.2196 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  1  0
  5  6  1  0
  6  7  1  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  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 20 29  1  0
  8 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36  7  1  0
 29 16  1  0
 36 31  1  0
 28 23  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁N₅O₄

Average Molecular Weight

499.656

Monoisotopic Molecular Weight

499.31585482

IUPAC Name

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole-2-carboxamide

Traditional Name

1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[5-(morpholine-4-carbonyl)piperidin-3-yl]-1,3-benzodiazole-2-carboxamide

CAS Registry Number

Not Available

SMILES

COCCCCN1C(=NC2=CC=CC=C12)C(=O)N(CC(C)C)C1CNCC(C1)C(=O)N1CCOCC1

InChI Identifier

InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3

InChI Key

RHIBAIKQWJNESW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Benzimidazole
Piperidinecarboxamide
3-piperidinecarboxamide
2-heteroaryl carboxamide
Morpholine
N-substituted imidazole
Benzenoid
Oxazinane
Piperidine
Azole
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Carboxamide group
Tertiary amine
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Amine
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.82	ALOGPS
logP	1.84	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	8.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.93 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.22 m³·mol⁻¹	ChemAxon
Polarizability	56.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	256.38	30932474
DeepCCS	[M+Na]+	231.805	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-	COCCCCN1C(=NC2=CC=CC=C12)C(=O)N(CC(C)C)C1CNCC(C1)C(=O)N1CCOCC1	3802.6	Standard polar	33892256
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-	COCCCCN1C(=NC2=CC=CC=C12)C(=O)N(CC(C)C)C1CNCC(C1)C(=O)N1CCOCC1	3674.5	Standard non polar	33892256
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-	COCCCCN1C(=NC2=CC=CC=C12)C(=O)N(CC(C)C)C1CNCC(C1)C(=O)N1CCOCC1	4140.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-,1TMS,isomer #1	COCCCCN1C(C(=O)N(CC(C)C)C2CC(C(=O)N3CCOCC3)CN([Si](C)(C)C)C2)=NC2=CC=CC=C21	4069.4	Semi standard non polar	33892256
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-,1TMS,isomer #1	COCCCCN1C(C(=O)N(CC(C)C)C2CC(C(=O)N3CCOCC3)CN([Si](C)(C)C)C2)=NC2=CC=CC=C21	3630.6	Standard non polar	33892256
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-,1TMS,isomer #1	COCCCCN1C(C(=O)N(CC(C)C)C2CC(C(=O)N3CCOCC3)CN([Si](C)(C)C)C2)=NC2=CC=CC=C21	5094.7	Standard polar	33892256
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-,1TBDMS,isomer #1	COCCCCN1C(C(=O)N(CC(C)C)C2CC(C(=O)N3CCOCC3)CN([Si](C)(C)C(C)(C)C)C2)=NC2=CC=CC=C21	4271.8	Semi standard non polar	33892256
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-,1TBDMS,isomer #1	COCCCCN1C(C(=O)N(CC(C)C)C2CC(C(=O)N3CCOCC3)CN([Si](C)(C)C(C)(C)C)C2)=NC2=CC=CC=C21	3801.3	Standard non polar	33892256
1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-,1TBDMS,isomer #1	COCCCCN1C(C(=O)N(CC(C)C)C2CC(C(=O)N3CCOCC3)CN([Si](C)(C)C(C)(C)C)C2)=NC2=CC=CC=C21	5184.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-6922500000-0b028acf5605e802159b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64879964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59356628

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 1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)- (HMDB0259406)

MOL for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

3D MOL for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

3D SDF for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

3D-SDF for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

PDB for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

3D PDB for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

SMILES for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

INCHI for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

Structure for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

3D Structure for HMDB0259406 (1H-Benzimidazole-2-carboxamide, 1-(4-methoxybutyl)-N-(2-methylpropyl)-N-((3S,5R)-5-(4-morpholinylcarbonyl)-3-piperidinyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra