2U0

(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid

Created:2014-02-04
Last modified:  2014-04-02

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count4
Bond Count86
Aromatic Bond Count17
2D diagram of 2U0

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Chemical Component Summary

Name(2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid
Systematic Name (OpenEye OEToolkits)2-[2-[[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropyl-ethyl]-6-(4-chloranyl-3-fluoranyl-phenyl)-5-(3-chlorophenyl)-3-methyl-2-oxidanylidene-piperidin-3-yl]methyl]-1,3-thiazol-5-yl]ethanoic acid
FormulaC33 H37 Cl2 F N2 O5 S2
Molecular Weight695.692
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(C(C)(C)C)CC(N3C(=O)C(CC(c1cccc(Cl)c1)C3c2ccc(Cl)c(F)c2)(Cc4ncc(s4)CC(=O)O)C)C5CC5
SMILESCACTVS3.385CC(C)(C)[S](=O)(=O)C[CH](C1CC1)N2[CH]([CH](C[C](C)(Cc3sc(CC(O)=O)cn3)C2=O)c4cccc(Cl)c4)c5ccc(Cl)c(F)c5
SMILESOpenEye OEToolkits1.7.6CC1(CC(C(N(C1=O)C(CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)Cc5ncc(s5)CC(=O)O
Canonical SMILESCACTVS3.385 CC(C)(C)[S](=O)(=O)C[C@H](C1CC1)N2[C@@H]([C@H](C[C@](C)(Cc3sc(CC(O)=O)cn3)C2=O)c4cccc(Cl)c4)c5ccc(Cl)c(F)c5
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@]1(C[C@@H]([C@H](N(C1=O)[C@H](CS(=O)(=O)C(C)(C)C)C2CC2)c3ccc(c(c3)F)Cl)c4cccc(c4)Cl)Cc5ncc(s5)CC(=O)O
InChIInChI1.03 InChI=1S/C33H37Cl2FN2O5S2/c1-32(2,3)45(42,43)18-27(19-8-9-19)38-30(21-10-11-25(35)26(36)13-21)24(20-6-5-7-22(34)12-20)15-33(4,31(38)41)16-28-37-17-23(44-28)14-29(39)40/h5-7,10-13,17,19,24,27,30H,8-9,14-16,18H2,1-4H3,(H,39,40)/t24-,27-,30-,33-/m1/s1
InChIKeyInChI1.03 HNLHOKSDTBAERS-CWIPYCOQSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3236357
PubChem 73386675
ChEMBL CHEMBL3236357