D99

(3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid

Created: 2011-01-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count73
Aromatic Bond Count12
2D diagram of D99
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Chemical Component Summary

Name(3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)(3R)-1-[4-[[4-chloro-2-[(S)-(2-chlorophenyl)-hydroxy-methyl]phenyl]-(2,2-dimethylpropyl)amino]-4-oxo-butanoyl]piperidine-3-carboxylic acid
FormulaC28 H34 Cl2 N2 O5
Molecular Weight549.486
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CCCC(C(=O)O)C1)CCC(=O)N(c2ccc(Cl)cc2C(O)c3ccccc3Cl)CC(C)(C)C
SMILESCACTVS3.370CC(C)(C)CN(C(=O)CCC(=O)N1CCC[CH](C1)C(O)=O)c2ccc(Cl)cc2[CH](O)c3ccccc3Cl
SMILESOpenEye OEToolkits1.7.0CC(C)(C)CN(c1ccc(cc1C(c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N3CCCC(C3)C(=O)O
Canonical SMILESCACTVS3.370 CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl)cc2[C@H](O)c3ccccc3Cl
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)CN(c1ccc(cc1[C@@H](c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N3CCC[C@H](C3)C(=O)O
InChIInChI1.03 InChI=1S/C28H34Cl2N2O5/c1-28(2,3)17-32(25(34)13-12-24(33)31-14-6-7-18(16-31)27(36)37)23-11-10-19(29)15-21(23)26(35)20-8-4-5-9-22(20)30/h4-5,8-11,15,18,26,35H,6-7,12-14,16-17H2,1-3H3,(H,36,37)/t18-,26-/m1/s1
InChIKeyInChI1.03 SGSZXPGOMQXFLD-WXTAPIANSA-N

Related Resource References

Resource NameReference
PubChem 54669582