0R2

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

Created:2012-04-23
Last modified:  2012-04-23

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count4
Bond Count68
Aromatic Bond Count12
2D diagram of 0R2

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Chemical Component Summary

Name[(3R,5R,6S)-1-[(2S)-1-tert-butoxy-1-oxobutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]acetic acid
Systematic Name (OpenEye OEToolkits)2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-piperidin-3-yl]ethanoic acid
FormulaC27 H31 Cl2 N O5
Molecular Weight520.445
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)C(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)cc2)CC(=O)O)CC
SMILESCACTVS3.370CC[CH](N1[CH]([CH](C[CH](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C
SMILESOpenEye OEToolkits1.7.6CCC(C(=O)OC(C)(C)C)N1C(C(CC(C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
Canonical SMILESCACTVS3.370 CC[C@H](N1[C@@H]([C@H](C[C@H](CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3)C(=O)OC(C)(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@@H](C(=O)OC(C)(C)C)N1[C@@H]([C@H](C[C@@H](C1=O)CC(=O)O)c2cccc(c2)Cl)c3ccc(cc3)Cl
InChIInChI1.03 InChI=1S/C27H31Cl2NO5/c1-5-22(26(34)35-27(2,3)4)30-24(16-9-11-19(28)12-10-16)21(17-7-6-8-20(29)13-17)14-18(25(30)33)15-23(31)32/h6-13,18,21-22,24H,5,14-15H2,1-4H3,(H,31,32)/t18-,21-,22+,24-/m1/s1
InChIKeyInChI1.03 ZEMLYWMOSZRCQL-UWSZBUKDSA-N

Related Resource References

Resource NameReference
PubChem 56591324
ChEMBL CHEMBL2177187