2SW

[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid

Created:2014-01-25
Last modified:  2014-02-19

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count4
Bond Count74
Aromatic Bond Count12
2D diagram of 2SW

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Chemical Component Summary

Name[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
Systematic Name (OpenEye OEToolkits)2-[(3R,5R,6S)-1-[(2S)-1-tert-butylsulfonylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxidanylidene-piperidin-3-yl]ethanoic acid
FormulaC28 H35 Cl2 N O5 S
Molecular Weight568.552
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC3(C(=O)N(C(CS(=O)(=O)C(C)(C)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C
SMILESCACTVS3.385CC[CH](C[S](=O)(=O)C(C)(C)C)N1[CH]([CH](C[C](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
SMILESOpenEye OEToolkits1.7.6CCC(CS(=O)(=O)C(C)(C)C)N1C(C(CC(C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
Canonical SMILESCACTVS3.385 CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H](CS(=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C1=O)(C)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
InChIInChI1.03 InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
InChIKeyInChI1.03 AXQMSOFCQLTJGV-ZJTSJXPUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3125527
PubChem 68000593
ChEMBL CHEMBL3125527