Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:24:27 UTC

Update Date

2021-09-26 23:09:22 UTC

HMDB ID

HMDB0254924

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

Description

(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-2-[[(1r,3s,4s)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid 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

  Mrv1652309112116242D          

 42 46  0  0  0  0            999 V2000
    4.4260   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -3.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -3.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -5.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -5.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -4.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617   -3.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -3.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056   -4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464   -2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853   -0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8716   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150   -2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7295   -1.7661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -0.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    1.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    0.9058    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  6  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
  4 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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END

HMDB0254924
     RDKit          3D
(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl...
 89 93  0  0  0  0  0  0  0  0999 V2000
    5.1922    3.2680   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    2.7903    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    1.3577    0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    0.8031    0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -0.5377    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -1.4210    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -1.7330   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088   -0.8918   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -1.1498   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -2.2181   -2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -3.0623   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -2.8068   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -0.7998    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.3834    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    0.5936   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.1969   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.3509   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.0806   -0.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    0.8413   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.6450    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.5043   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.8542    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    0.6524   -0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -0.1834   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646    1.3876   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7234    2.8268   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562    3.7040   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    3.3544   -1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    1.2068    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536    2.0642    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1611   -0.2282    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.4686    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -0.7227   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -1.8453    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -2.8200   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -3.9189   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.0322    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -3.0652    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -3.2148    3.4170 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.9839    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.6322    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.2062    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    4.0702   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    2.4142   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    3.6371   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    3.0333    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    3.3347    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -2.3987    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -1.0121    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889   -0.0491    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   -0.4727   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325   -2.3701   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529   -3.8945   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916   -3.4677   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -1.8134    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    1.6720   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    0.0413   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -1.2879   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    1.4479   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.1180   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.9274   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    0.4678   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    0.8040    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.5132    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.5689   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    1.4641    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -1.2760   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -0.1244   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    0.1594   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    1.0611   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    4.0599   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1243    1.5658    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436    3.0630    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2880    2.1105   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7937    1.5893    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2319   -0.2777    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482   -0.7915    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5909   -0.7673    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.3287    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -1.2746    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -0.8271   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -2.7946   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -4.6966   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -4.8856    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -1.2289    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3235    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.7523    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.8803    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.7500    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 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  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 18 41  1  0
 41 42  1  0
 14  3  1  0
 42 15  1  0
 12  7  1  0
 33 20  1  0
 40 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
M  END

  Mrv1652309112116242D          

 42 46  0  0  0  0            999 V2000
    4.4260   -2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -3.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -3.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430   -5.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -5.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -5.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171   -5.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816   -5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -4.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -2.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486   -2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1617   -3.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -3.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056   -4.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9464   -2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1179   -2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784   -0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853   -0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8716   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150   -2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005   -3.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7295   -1.7661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   -0.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9717    1.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    0.9058    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  6  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
  4 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
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 29 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254924

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(CC2CC(CC2C2=CC(F)=CC=C2)N(C)C(C(C)C)C(O)=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)

> <INCHI_KEY>
ZTENZJJCFACIAK-UHFFFAOYSA-N

> <FORMULA>
C35H47FN4O2

> <MOLECULAR_WEIGHT>
574.785

> <EXACT_MASS>
574.368304932

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.5877648972536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{[4-(3-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)cyclopentyl)(methyl)amino]-3-methylbutanoic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
3.6949835188632223

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7202673105037594

> <JCHEM_PKA_STRONGEST_BASIC>
11.463415290750216

> <JCHEM_POLAR_SURFACE_AREA>
61.60000000000001

> <JCHEM_REFRACTIVITY>
178.668

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)cyclopentyl)(methyl)amino]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254924
     RDKit          3D
(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl...
 89 93  0  0  0  0  0  0  0  0999 V2000
    5.1922    3.2680   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    2.7903    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    1.3577    0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    0.8031    0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -0.5377    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -1.4210    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -1.7330   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088   -0.8918   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -1.1498   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -2.2181   -2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -3.0623   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -2.8068   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -0.7998    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.3834    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    0.5936   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.1969   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.3509   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.0806   -0.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    0.8413   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.6450    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.5043   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.8542    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    0.6524   -0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -0.1834   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646    1.3876   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7234    2.8268   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562    3.7040   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    3.3544   -1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    1.2068    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536    2.0642    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1611   -0.2282    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.4686    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -0.7227   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -1.8453    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -2.8200   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -3.9189   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.0322    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -3.0652    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -3.2148    3.4170 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.9839    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.6322    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.2062    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    4.0702   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    2.4142   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    3.6371   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    3.0333    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    3.3347    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -2.3987    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -1.0121    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889   -0.0491    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   -0.4727   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325   -2.3701   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529   -3.8945   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916   -3.4677   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -1.8134    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    1.6720   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    0.0413   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -1.2879   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    1.4479   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.1180   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.9274   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    0.4678   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    0.8040    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.5132    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.5689   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    1.4641    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -1.2760   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -0.1244   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    0.1594   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    1.0611   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    4.0599   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1243    1.5658    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436    3.0630    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2880    2.1105   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7937    1.5893    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2319   -0.2777    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482   -0.7915    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5909   -0.7673    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.3287    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -1.2746    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -0.8271   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -2.7946   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -4.6966   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -4.8856    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -1.2289    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3235    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.7523    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.8803    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.7500    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 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  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 18 41  1  0
 41 42  1  0
 14  3  1  0
 42 15  1  0
 12  7  1  0
 33 20  1  0
 40 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  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       8.262  -4.118   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.595  -4.888   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       9.595  -6.428   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.841  -7.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.365  -8.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.825  -8.798   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       8.350  -7.333   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.920 -10.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.389  -9.882   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.484 -11.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.952 -10.967   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.326  -9.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.231  -8.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.762  -8.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.306  -6.857   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.626  -5.351   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.091  -4.875   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      15.235  -5.905   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.915  -7.412   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.450  -7.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.700  -5.429   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.020  -3.923   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.990  -2.779   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.760  -1.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.266  -1.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.427  -3.297   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.761  -4.067   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.094  -3.297   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.428  -4.067   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.428  -5.607   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.094  -6.377   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.761  -5.607   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0      23.762  -3.297   0.000  0.00  0.00           F+0
HETATM   34  N   UNK     0      16.133  -0.038   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      17.038   1.208   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.602   0.123   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.696  -1.123   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.323  -2.530   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.165  -0.962   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.975   1.530   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.880   2.776   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.444   1.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    3                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    4   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   29                                                            
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0254924
HETATM    1  C1  UNL     1       5.192   3.268  -1.059  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.950   2.790   0.370  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.211   1.358   0.477  1.00  0.00           N  
HETATM    4  N2  UNL     1       6.371   0.803   0.774  1.00  0.00           N  
HETATM    5  C3  UNL     1       6.263  -0.538   0.788  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.404  -1.421   1.096  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.240  -1.733  -0.101  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.309  -0.892  -0.397  1.00  0.00           C  
HETATM    9  C7  UNL     1      10.091  -1.150  -1.479  1.00  0.00           C  
HETATM   10  C8  UNL     1       9.874  -2.218  -2.309  1.00  0.00           C  
HETATM   11  C9  UNL     1       8.808  -3.062  -2.019  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.015  -2.807  -0.928  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.951  -0.800   0.479  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.272   0.383   0.280  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.869   0.594  -0.064  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.379  -0.197  -1.257  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.997   0.351  -1.568  1.00  0.00           C  
HETATM   18  N3  UNL     1       0.039   0.081  -0.495  1.00  0.00           N  
HETATM   19  C16 UNL     1      -1.143   0.841  -0.856  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.274   0.645   0.080  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.469   1.504  -0.355  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.679   0.854   0.239  1.00  0.00           C  
HETATM   23  N4  UNL     1      -5.785   0.652  -0.584  1.00  0.00           N  
HETATM   24  C20 UNL     1      -5.696  -0.183  -1.721  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.965   1.388  -0.469  1.00  0.00           C  
HETATM   26  C22 UNL     1      -6.723   2.827  -0.761  1.00  0.00           C  
HETATM   27  O1  UNL     1      -7.656   3.704  -0.692  1.00  0.00           O  
HETATM   28  O2  UNL     1      -5.493   3.354  -1.129  1.00  0.00           O  
HETATM   29  C23 UNL     1      -7.708   1.207   0.837  1.00  0.00           C  
HETATM   30  C24 UNL     1      -8.954   2.064   0.778  1.00  0.00           C  
HETATM   31  C25 UNL     1      -8.161  -0.228   0.991  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.180  -0.469   0.770  1.00  0.00           C  
HETATM   33  C27 UNL     1      -2.958  -0.723  -0.077  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.157  -1.845   0.376  1.00  0.00           C  
HETATM   35  C29 UNL     1      -1.760  -2.820  -0.508  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.001  -3.919  -0.090  1.00  0.00           C  
HETATM   37  C31 UNL     1      -0.640  -4.032   1.229  1.00  0.00           C  
HETATM   38  C32 UNL     1      -1.030  -3.065   2.118  1.00  0.00           C  
HETATM   39  F1  UNL     1      -0.652  -3.215   3.417  1.00  0.00           F  
HETATM   40  C33 UNL     1      -1.783  -1.984   1.686  1.00  0.00           C  
HETATM   41  C34 UNL     1       0.548   0.632   0.759  1.00  0.00           C  
HETATM   42  C35 UNL     1       1.944   0.206   1.079  1.00  0.00           C  
HETATM   43  H1  UNL     1       4.465   4.070  -1.292  1.00  0.00           H  
HETATM   44  H2  UNL     1       4.964   2.414  -1.743  1.00  0.00           H  
HETATM   45  H3  UNL     1       6.227   3.637  -1.207  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.926   3.033   0.703  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.657   3.335   1.013  1.00  0.00           H  
HETATM   48  H6  UNL     1       7.021  -2.399   1.472  1.00  0.00           H  
HETATM   49  H7  UNL     1       8.052  -1.012   1.913  1.00  0.00           H  
HETATM   50  H8  UNL     1       9.489  -0.049   0.248  1.00  0.00           H  
HETATM   51  H9  UNL     1      10.912  -0.473  -1.676  1.00  0.00           H  
HETATM   52  H10 UNL     1      10.533  -2.370  -3.155  1.00  0.00           H  
HETATM   53  H11 UNL     1       8.653  -3.894  -2.680  1.00  0.00           H  
HETATM   54  H12 UNL     1       7.192  -3.468  -0.713  1.00  0.00           H  
HETATM   55  H13 UNL     1       4.544  -1.813   0.412  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.677   1.672  -0.247  1.00  0.00           H  
HETATM   57  H15 UNL     1       3.024   0.041  -2.102  1.00  0.00           H  
HETATM   58  H16 UNL     1       2.331  -1.288  -1.034  1.00  0.00           H  
HETATM   59  H17 UNL     1       1.123   1.448  -1.716  1.00  0.00           H  
HETATM   60  H18 UNL     1       0.636  -0.118  -2.484  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.912   1.927  -0.892  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.482   0.468  -1.867  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.106   0.804   1.133  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.231   2.513   0.098  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.434   1.569  -1.438  1.00  0.00           H  
HETATM   66  H24 UNL     1      -4.915   1.464   1.160  1.00  0.00           H  
HETATM   67  H25 UNL     1      -5.613  -1.276  -1.492  1.00  0.00           H  
HETATM   68  H26 UNL     1      -6.699  -0.124  -2.252  1.00  0.00           H  
HETATM   69  H27 UNL     1      -4.985   0.159  -2.501  1.00  0.00           H  
HETATM   70  H28 UNL     1      -7.701   1.061  -1.265  1.00  0.00           H  
HETATM   71  H29 UNL     1      -5.048   4.060  -0.539  1.00  0.00           H  
HETATM   72  H30 UNL     1      -7.124   1.566   1.708  1.00  0.00           H  
HETATM   73  H31 UNL     1      -8.844   3.063   1.194  1.00  0.00           H  
HETATM   74  H32 UNL     1      -9.288   2.111  -0.299  1.00  0.00           H  
HETATM   75  H33 UNL     1      -9.794   1.589   1.346  1.00  0.00           H  
HETATM   76  H34 UNL     1      -9.232  -0.278   1.341  1.00  0.00           H  
HETATM   77  H35 UNL     1      -8.148  -0.791   0.031  1.00  0.00           H  
HETATM   78  H36 UNL     1      -7.591  -0.767   1.794  1.00  0.00           H  
HETATM   79  H37 UNL     1      -3.824  -0.329   1.811  1.00  0.00           H  
HETATM   80  H38 UNL     1      -4.930  -1.275   0.685  1.00  0.00           H  
HETATM   81  H39 UNL     1      -3.305  -0.827  -1.138  1.00  0.00           H  
HETATM   82  H40 UNL     1      -2.008  -2.795  -1.559  1.00  0.00           H  
HETATM   83  H41 UNL     1      -0.680  -4.697  -0.768  1.00  0.00           H  
HETATM   84  H42 UNL     1      -0.047  -4.886   1.569  1.00  0.00           H  
HETATM   85  H43 UNL     1      -2.085  -1.229   2.386  1.00  0.00           H  
HETATM   86  H44 UNL     1      -0.105   0.324   1.588  1.00  0.00           H  
HETATM   87  H45 UNL     1       0.566   1.752   0.650  1.00  0.00           H  
HETATM   88  H46 UNL     1       2.028  -0.880   1.286  1.00  0.00           H  
HETATM   89  H47 UNL     1       2.249   0.750   1.995  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   14
CONECT    4    5    5
CONECT    5    6   13
CONECT    6    7   48   49
CONECT    7    8    8   12
CONECT    8    9   50
CONECT    9   10   10   51
CONECT   10   11   52
CONECT   11   12   12   53
CONECT   12   54
CONECT   13   14   14   55
CONECT   14   15
CONECT   15   16   42   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   41
CONECT   19   20   61   62
CONECT   20   21   33   63
CONECT   21   22   64   65
CONECT   22   23   32   66
CONECT   23   24   25
CONECT   24   67   68   69
CONECT   25   26   29   70
CONECT   26   27   27   28
CONECT   28   71
CONECT   29   30   31   72
CONECT   30   73   74   75
CONECT   31   76   77   78
CONECT   32   33   79   80
CONECT   33   34   81
CONECT   34   35   35   40
CONECT   35   36   82
CONECT   36   37   37   83
CONECT   37   38   84
CONECT   38   39   40   40
CONECT   40   85
CONECT   41   42   86   87
CONECT   42   88   89
END

HMDB0254924
     RDKit          3D
(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl...
 89 93  0  0  0  0  0  0  0  0999 V2000
    5.1922    3.2680   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503    2.7903    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    1.3577    0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    0.8031    0.7736 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -0.5377    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036   -1.4210    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -1.7330   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088   -0.8918   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908   -1.1498   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -2.2181   -2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -3.0623   -2.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -2.8068   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515   -0.7998    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    0.3834    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    0.5936   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793   -0.1969   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.3509   -1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0389    0.0806   -0.4946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    0.8413   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.6450    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.5043   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790    0.8542    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7852    0.6524   -0.5842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6959   -0.1834   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9646    1.3876   -0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7234    2.8268   -0.7605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6562    3.7040   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933    3.3544   -1.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    1.2068    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9536    2.0642    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1611   -0.2282    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799   -0.4686    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9577   -0.7227   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566   -1.8453    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -2.8200   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006   -3.9189   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.0322    1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -3.0652    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -3.2148    3.4170 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825   -1.9839    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.6322    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.2062    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    4.0702   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638    2.4142   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    3.6371   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    3.0333    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    3.3347    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208   -2.3987    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -1.0121    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4889   -0.0491    0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   -0.4727   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5325   -2.3701   -3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529   -3.8945   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916   -3.4677   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445   -1.8134    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    1.6720   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    0.0413   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -1.2879   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    1.4479   -1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.1180   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.9274   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    0.4678   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1063    0.8040    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.5132    0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.5689   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    1.4641    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -1.2760   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -0.1244   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    0.1594   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    1.0611   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0482    4.0599   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1243    1.5658    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8436    3.0630    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2880    2.1105   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7937    1.5893    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2319   -0.2777    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1482   -0.7915    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5909   -0.7673    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.3287    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -1.2746    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -0.8271   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -2.7946   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -4.6966   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -4.8856    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -1.2289    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    0.3235    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    1.7523    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -0.8803    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.7500    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 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  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 18 41  1  0
 41 42  1  0
 14  3  1  0
 42 15  1  0
 12  7  1  0
 33 20  1  0
 40 34  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 11 53  1  0
 12 54  1  0
 13 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 42 88  1  0
 42 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoate	Generator
2-[(3-{[4-(3-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)cyclopentyl)(methyl)amino]-3-methylbutanoate	HMDB

Chemical Formula

C₃₅H₄₇FN₄O₂

Average Molecular Weight

574.785

Monoisotopic Molecular Weight

574.368304932

IUPAC Name

2-[(3-{[4-(3-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)cyclopentyl)(methyl)amino]-3-methylbutanoic acid

Traditional Name

2-[(3-{[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl}-4-(3-fluorophenyl)cyclopentyl)(methyl)amino]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(CC2CC(CC2C2=CC(F)=CC=C2)N(C)C(C(C)C)C(O)=O)CC1

InChI Identifier

InChI=1S/C35H47FN4O2/c1-5-40-33(21-30(37-40)18-25-10-7-6-8-11-25)26-14-16-39(17-15-26)23-28-20-31(38(4)34(24(2)3)35(41)42)22-32(28)27-12-9-13-29(36)19-27/h6-13,19,21,24,26,28,31-32,34H,5,14-18,20,22-23H2,1-4H3,(H,41,42)

InChI Key

ZTENZJJCFACIAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid
Halobenzene
Fluorobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Piperidine
Azole
Heteroaromatic compound
Pyrazole
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.88	ALOGPS
logP	3.69	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
pKa (Strongest Basic)	11.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.67 m³·mol⁻¹	ChemAxon
Polarizability	65.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	225.34	30932474
DeepCCS	[M-H]-	222.945	30932474
DeepCCS	[M-2H]-	255.83	30932474
DeepCCS	[M+Na]+	231.253	30932474
AllCCS	[M+H]+	241.3	32859911
AllCCS	[M+H-H2O]+	240.0	32859911
AllCCS	[M+NH4]+	242.3	32859911
AllCCS	[M+Na]+	242.7	32859911
AllCCS	[M-H]-	228.5	32859911
AllCCS	[M+Na-2H]-	231.1	32859911
AllCCS	[M+HCOO]-	234.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid	CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(CC2CC(CC2C2=CC(F)=CC=C2)N(C)C(C(C)C)C(O)=O)CC1	4585.5	Standard polar	33892256
(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid	CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(CC2CC(CC2C2=CC(F)=CC=C2)N(C)C(C(C)C)C(O)=O)CC1	3624.6	Standard non polar	33892256
(2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid	CCN1N=C(CC2=CC=CC=C2)C=C1C1CCN(CC2CC(CC2C2=CC(F)=CC=C2)N(C)C(C(C)C)C(O)=O)CC1	4194.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

18956596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18686268

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 (2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (HMDB0254924)

MOL for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D MOL for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D SDF for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D-SDF for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

PDB for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D PDB for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

SMILES for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

INCHI for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

Structure for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

3D Structure for HMDB0254924 ((2R)-2-[[(1R,3S,4S)-3-[[4-(5-Benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra