
 CHEMBL2398722

 66 68  0  0  0  0  0  0  0  0999 V2000
    0.0212   -0.0221   -2.7505 C   0  0  0  0  0
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  1 32  1  0  0  0
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  4 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2398722

>  <PubChem CID>
57991707

>  <Formula>
C24H35ClN2O4

>  <Molecular Weight>
451.004000

>  <IUPAC Name>
(1R,2S)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-hydroxycyclopentane-1-carboxamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C(C(=O)N1CCC(C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)C3CCCC3O

>  <Isomeric SMILES>
CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(C2=CC=C(C=C2)Cl)O)NC(=O)[C@@H]3CCC[C@@H]3O

>  <InChI Std. ID>
InChI=1S/C24H35ClN2O4/c1-15(2)20(26-21(29)18-6-5-7-19(18)28)22(30)27-13-12-24(31,23(3,4)14-27)16-8-10-17(25)11-9-16/h8-11,15,18-20,28,31H,5-7,12-14H2,1-4H3,(H,26,29)/t18-,19+,20-,24+/m1/s1

>  <InChI Key>
BPFQMWZMSDPOCI-ZSTWQFLISA-N

