35S

{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid

Created:2014-06-20
Last modified:  2014-07-16

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count4
Bond Count74
Aromatic Bond Count18
2D diagram of 35S

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Chemical Component Summary

Name{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid
Systematic Name (OpenEye OEToolkits)2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-(6-cyclopropylpyridin-2-yl)propyl]-3-methyl-2-oxidanylidene-piperidin-3-yl]ethanoic acid
FormulaC31 H32 Cl2 N2 O3
Molecular Weight551.503
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC5(C(=O)N(C(c1nc(ccc1)C2CC2)CC)C(c3ccc(Cl)cc3)C(c4cccc(Cl)c4)C5)C
SMILESCACTVS3.385CC[CH](N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5
SMILESOpenEye OEToolkits1.7.6CCC(c1cccc(n1)C2CC2)N3C(C(CC(C3=O)(C)CC(=O)O)c4cccc(c4)Cl)c5ccc(cc5)Cl
Canonical SMILESCACTVS3.385 CC[C@H](N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)c4cccc(n4)C5CC5
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H](c1cccc(n1)C2CC2)N3[C@@H]([C@H](C[C@](C3=O)(C)CC(=O)O)c4cccc(c4)Cl)c5ccc(cc5)Cl
InChIInChI1.03 InChI=1S/C31H32Cl2N2O3/c1-3-27(26-9-5-8-25(34-26)19-10-11-19)35-29(20-12-14-22(32)15-13-20)24(21-6-4-7-23(33)16-21)17-31(2,30(35)38)18-28(36)37/h4-9,12-16,19,24,27,29H,3,10-11,17-18H2,1-2H3,(H,36,37)/t24-,27+,29-,31-/m1/s1
InChIKeyInChI1.03 QHQNRLZCHQCYRC-IEPITWRRSA-N

Related Resource References

Resource NameReference
PubChem 58573999
ChEMBL CHEMBL3329614