
 CHEMBL172551

 83 87  0  0  0  0  0  0  0  0999 V2000
    2.3828    1.0553    3.2909 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL172551

>  <PubChem CID>
516364

>  <Formula>
C33H44N4O2

>  <Molecular Weight>
528.741000

>  <IUPAC Name>
(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)CC4CN(CC4C5=CC=CC=C5)C(C(C)C)C(=O)O

>  <Isomeric SMILES>
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)[C@H](C(C)C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C33H44N4O2/c1-4-37-31(20-29(34-37)19-25-11-7-5-8-12-25)27-15-17-35(18-16-27)21-28-22-36(32(24(2)3)33(38)39)23-30(28)26-13-9-6-10-14-26/h5-14,20,24,27-28,30,32H,4,15-19,21-23H2,1-3H3,(H,38,39)/t28-,30+,32+/m0/s1

>  <InChI Key>
AEIOWUHRHMTSSU-QTKNLHBISA-N

