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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 05:08:46 UTC

Update Date

2021-09-14 15:43:20 UTC

HMDB ID

HMDB0242150

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine

Description

N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine.

Structure

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


  Mrv1533004261515222D          

 32 34  0  0  0  0            999 V2000
   -3.6680   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -2.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    0.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -4.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END

HMDB0242150
     RDKit          3D
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine
 61 63  0  0  0  0  0  0  0  0999 V2000
   -4.7689    2.7770   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    1.7485   -2.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    0.9676   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    0.2746   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -0.5141   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.6867   -2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -1.1018   -0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -1.8827   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -1.1385    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -1.7880    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -1.1365    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.1707    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    0.8447    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504    1.4943    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130    2.1356    2.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371    2.1476    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.4967    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    0.8536    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    0.1720   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    0.0809   -2.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -0.6065   -3.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.9735   -2.8951 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -0.4920   -1.6834 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    0.8226   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.1616   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.0359    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.3240    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.6306    2.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.3748    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -1.6386    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.4788    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -3.1142    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256    3.6489   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    3.0869   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.3278   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    1.0622   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.2513   -3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.6306   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    0.2337   -3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.4116   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.9521   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -2.7798    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -2.3478   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -2.8230    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922   -1.6483    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.4599    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    2.6170    3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    2.6538    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    1.5288   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -1.5230   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    1.8634   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    0.7006   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -1.6488    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    2.3476    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -1.1208    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.5606    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -2.3659    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -0.6082    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -3.6397    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -3.3524   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -3.4243    1.0010 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 25  9  1  0
 18 13  1  0
 23 19  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
M  END


  Mrv1533004261515222D          

 32 34  0  0  0  0            999 V2000
   -3.6680   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -2.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527   -1.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    1.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    0.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    0.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275   -4.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574   -5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -4.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242150

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)

> <INCHI_KEY>
ACWBQPMHZXGDFX-UHFFFAOYSA-N

> <FORMULA>
C24H29N5O3

> <MOLECULAR_WEIGHT>
435.528

> <EXACT_MASS>
435.227039814

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.137025230491915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.2693789780000015

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.3998180652228065

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.366342219818546

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6352506382992452

> <JCHEM_POLAR_SURFACE_AREA>
112.07000000000001

> <JCHEM_REFRACTIVITY>
134.77330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242150
     RDKit          3D
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine
 61 63  0  0  0  0  0  0  0  0999 V2000
   -4.7689    2.7770   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    1.7485   -2.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    0.9676   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    0.2746   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -0.5141   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.6867   -2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -1.1018   -0.1364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -1.8827   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -1.1385    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -1.7880    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -1.1365    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.1707    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    0.8447    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504    1.4943    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130    2.1356    2.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371    2.1476    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.4967    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    0.8536    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    0.1720   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    0.0809   -2.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -0.6065   -3.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.9735   -2.8951 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -0.4920   -1.6834 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    0.8226   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.1616   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.0359    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.3240    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.6306    2.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.3748    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -1.6386    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.4788    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -3.1142    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256    3.6489   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    3.0869   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.3278   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    1.0622   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.2513   -3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.6306   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    0.2337   -3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.4116   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.9521   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -2.7798    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -2.3478   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -2.8230    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922   -1.6483    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.4599    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    2.6170    3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    2.6538    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    1.5288   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -1.5230   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    1.8634   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    0.7006   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -1.6488    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    2.3476    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -1.1208    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.5606    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -2.3659    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -0.6082    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -3.6397    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -3.3524   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -3.4243    1.0010 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
  7 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
 30 31  1  0
 30 32  1  0
 25  9  1  0
 18 13  1  0
 23 19  2  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -6.847  -7.409   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.327  -6.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.814  -6.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.806  -5.663   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.310  -4.208   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.294  -5.954   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.714  -4.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.210  -3.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.302  -3.043   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.806  -1.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.798  -0.424   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.714  -0.715   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.218  -2.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.302   1.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.814   1.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.318   2.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.310   3.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.798   3.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.294   2.195   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.218   1.904   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.343   2.956   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.691   2.212   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       3.400   0.700   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       1.872   0.510   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.210  -7.409   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.798  -8.573   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.294 -10.028   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.310  -8.282   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.722  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.731  -6.536   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.227  -9.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26    7   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0242150
HETATM    1  C1  UNL     1      -4.769   2.777  -1.831  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.659   1.748  -2.915  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.350   0.968  -2.848  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.307   0.275  -1.498  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.087  -0.514  -1.312  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.376  -0.687  -2.376  1.00  0.00           O  
HETATM    7  N1  UNL     1      -1.604  -1.102  -0.136  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.364  -1.883  -0.227  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.864  -1.139   0.043  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.915  -1.788   0.720  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.093  -1.136   0.990  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.329   0.171   0.629  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.585   0.845   0.922  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.750   1.494   2.152  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.913   2.136   2.463  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.937   2.148   1.562  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.770   1.497   0.331  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.614   0.854   0.010  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.413   0.172  -1.258  1.00  0.00           C  
HETATM   20  N2  UNL     1       6.306   0.081  -2.261  1.00  0.00           N  
HETATM   21  N3  UNL     1       5.750  -0.606  -3.222  1.00  0.00           N  
HETATM   22  N4  UNL     1       4.526  -0.974  -2.895  1.00  0.00           N  
HETATM   23  N5  UNL     1       4.320  -0.492  -1.683  1.00  0.00           N  
HETATM   24  C18 UNL     1       2.315   0.823  -0.033  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.110   0.162  -0.312  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.188  -1.036   1.175  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.138   0.324   1.701  1.00  0.00           C  
HETATM   28  O2  UNL     1      -2.691   0.631   2.815  1.00  0.00           O  
HETATM   29  O3  UNL     1      -1.510   1.375   1.068  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.556  -1.639   1.295  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.992  -1.479   2.755  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.568  -3.114   0.992  1.00  0.00           C  
HETATM   33  H1  UNL     1      -5.326   3.649  -2.225  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.759   3.087  -1.491  1.00  0.00           H  
HETATM   35  H3  UNL     1      -5.342   2.328  -0.981  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.525   1.062  -2.831  1.00  0.00           H  
HETATM   37  H5  UNL     1      -4.762   2.251  -3.901  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.482   1.631  -3.019  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.373   0.234  -3.677  1.00  0.00           H  
HETATM   40  H8  UNL     1      -4.204  -0.412  -1.522  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.480   0.952  -0.661  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.443  -2.780   0.457  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.344  -2.348  -1.254  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.746  -2.823   1.014  1.00  0.00           H  
HETATM   45  H13 UNL     1       3.892  -1.648   1.511  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.907   1.460   2.842  1.00  0.00           H  
HETATM   47  H15 UNL     1       5.970   2.617   3.435  1.00  0.00           H  
HETATM   48  H16 UNL     1       7.854   2.654   1.808  1.00  0.00           H  
HETATM   49  H17 UNL     1       7.594   1.529  -0.347  1.00  0.00           H  
HETATM   50  H18 UNL     1       3.906  -1.523  -3.504  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.438   1.863  -0.349  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.327   0.701  -0.834  1.00  0.00           H  
HETATM   53  H21 UNL     1      -1.544  -1.649   1.893  1.00  0.00           H  
HETATM   54  H22 UNL     1      -1.678   2.348   1.260  1.00  0.00           H  
HETATM   55  H23 UNL     1      -4.338  -1.121   0.709  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.149  -1.561   3.456  1.00  0.00           H  
HETATM   57  H25 UNL     1      -4.650  -2.366   2.993  1.00  0.00           H  
HETATM   58  H26 UNL     1      -4.651  -0.608   2.902  1.00  0.00           H  
HETATM   59  H27 UNL     1      -3.074  -3.640   1.810  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.205  -3.352  -0.017  1.00  0.00           H  
HETATM   61  H29 UNL     1      -4.654  -3.424   1.001  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    6    7
CONECT    7    8   26
CONECT    8    9   42   43
CONECT    9   10   10   25
CONECT   10   11   44
CONECT   11   12   12   45
CONECT   12   13   24
CONECT   13   14   14   18
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   17   48
CONECT   17   18   18   49
CONECT   18   19
CONECT   19   20   23   23
CONECT   20   21   21
CONECT   21   22
CONECT   22   23   50
CONECT   24   25   25   51
CONECT   25   52
CONECT   26   27   30   53
CONECT   27   28   28   29
CONECT   29   54
CONECT   30   31   32   55
CONECT   31   56   57   58
CONECT   32   59   60   61
END

HMDB0242150
     RDKit          3D
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine
 61 63  0  0  0  0  0  0  0  0999 V2000
   -4.7689    2.7770   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    1.7485   -2.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    0.9676   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3067    0.2746   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871   -0.5141   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764   -0.6867   -2.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3639   -1.8827   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -1.1385    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -1.7880    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -1.1365    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.1707    0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    0.8447    0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504    1.4943    2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130    2.1356    2.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371    2.1476    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.4967    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138    0.8536    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4126    0.1720   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058    0.0809   -2.2606 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -0.6065   -3.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.9735   -2.8951 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202   -0.4920   -1.6834 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    0.8226   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.1616   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.0359    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.3240    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    0.6306    2.8147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096    1.3748    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -1.6386    1.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.4788    2.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -3.1142    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3256    3.6489   -2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7588    3.0869   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    2.3278   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    1.0622   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    2.2513   -3.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819    1.6306   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    0.2337   -3.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038   -0.4116   -1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.9521   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -2.7798    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -2.3478   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -2.8230    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922   -1.6483    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    1.4599    2.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    2.6170    3.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    2.6538    1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944    1.5288   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -1.5230   -3.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    1.8634   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    0.7006   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -1.6488    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777    2.3476    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -1.1208    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -1.5606    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -2.3659    2.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -0.6082    2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -3.6397    1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -3.3524   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -3.4243    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  7 26  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
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  3 38  1  0
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  4 40  1  0
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 31 56  1  0
 31 57  1  0
 31 58  1  0
 32 59  1  0
 32 60  1  0
 32 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-butanoate	HMDB

Chemical Formula

C₂₄H₂₉N₅O₃

Average Molecular Weight

435.528

Monoisotopic Molecular Weight

435.227039814

IUPAC Name

3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid

Traditional Name

3-methyl-2-[N-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)pentanamido]butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)C)C(O)=O

InChI Identifier

InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)

InChI Key

ACWBQPMHZXGDFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Valine or derivatives
Biphenyl
Phenyltetrazole
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Azole
Tertiary carboxylic acid amide
Tetrazole
Heteroaromatic compound
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	3.68	ALOGPS
logP	5.27	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	112.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	134.77 m³·mol⁻¹	ChemAxon
Polarizability	47.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.847	30932474
DeepCCS	[M-H]-	200.489	30932474
DeepCCS	[M-2H]-	234.092	30932474
DeepCCS	[M+Na]+	209.321	30932474
AllCCS	[M+H]+	207.8	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.8	32859911
AllCCS	[M+Na]+	210.4	32859911
AllCCS	[M-H]-	203.9	32859911
AllCCS	[M+Na-2H]-	204.8	32859911
AllCCS	[M+HCOO]-	206.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine	CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)C)C(O)=O	4365.4	Standard polar	33892256
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine	CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)C)C(O)=O	3149.2	Standard non polar	33892256
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine	CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(C(C)C)C(O)=O	3557.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine,2TMS,isomer #1	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(C(=O)O[Si](C)(C)C)C(C)C	3618.2	Semi standard non polar	33892256
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine,2TMS,isomer #1	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(C(=O)O[Si](C)(C)C)C(C)C	3496.9	Standard non polar	33892256
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine,2TMS,isomer #1	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1)C(C(=O)O[Si](C)(C)C)C(C)C	4452.1	Standard polar	33892256
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine,2TBDMS,isomer #1	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	3925.1	Semi standard non polar	33892256
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine,2TBDMS,isomer #1	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	3953.9	Standard non polar	33892256
N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine,2TBDMS,isomer #1	CCCCC(=O)N(CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1)C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)C	4478.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3094000000-1a2b93c2e5e760118ffd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine 10V, Positive-QTOF	splash10-000i-0094500000-1c80cb7372cb476e25ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine 20V, Positive-QTOF	splash10-000i-0092000000-8f46d0a5840340489c4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine 40V, Positive-QTOF	splash10-000i-0190000000-72eaf42fb168186aa5e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine 10V, Negative-QTOF	splash10-001i-0001900000-f2e592fe82d7731bba4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine 20V, Negative-QTOF	splash10-001i-1739100000-2be2de3063d7a904081f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine 40V, Negative-QTOF	splash10-0uxs-9340000000-36a92e1eb227b0fd76ce	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

5448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5650

PDB ID

Not Available

ChEBI ID

94331

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine (HMDB0242150)

MOL for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

3D MOL for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

3D SDF for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

3D-SDF for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

PDB for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

3D PDB for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

SMILES for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

INCHI for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

Structure for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

3D Structure for HMDB0242150 (N-Pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra