35T

{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-3-methyl-2-oxopiperidin-3-yl}acetic acid

Created:2014-06-20
Last modified:  2015-05-06

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count4
Bond Count77
Aromatic Bond Count12
2D diagram of 35T

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Chemical Component Summary

Name{(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-(pyrrolidin-1-ylsulfonyl)ethyl]-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-cyclopropyl-2-pyrrolidin-1-ylsulfonyl-ethyl]-3-methyl-2-oxidanylidene-piperidin-3-yl]ethanoic acid
FormulaC29 H34 Cl2 N2 O5 S
Molecular Weight593.562
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N1CCCC1)CC(N4C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C4c3ccc(Cl)cc3)C5CC5
SMILESCACTVS3.385C[C]1(C[CH]([CH](N([CH](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O
SMILESOpenEye OEToolkits1.7.6CC1(CC(C(N(C1=O)C(CS(=O)(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O
Canonical SMILESCACTVS3.385 C[C@@]1(C[C@@H]([C@H](N([C@H](C[S](=O)(=O)N2CCCC2)C3CC3)C1=O)c4ccc(Cl)cc4)c5cccc(Cl)c5)CC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)N2CCCC2)C3CC3)c4ccc(cc4)Cl)c5cccc(c5)Cl)CC(=O)O
InChIInChI1.03 InChI=1S/C29H34Cl2N2O5S/c1-29(17-26(34)35)16-24(21-5-4-6-23(31)15-21)27(20-9-11-22(30)12-10-20)33(28(29)36)25(19-7-8-19)18-39(37,38)32-13-2-3-14-32/h4-6,9-12,15,19,24-25,27H,2-3,7-8,13-14,16-18H2,1H3,(H,34,35)/t24-,25-,27-,29-/m1/s1
InChIKeyInChI1.03 JHVUPAFRBHMUAB-GCMXZSHTSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3125521
PubChem 67999919
ChEMBL CHEMBL3125521