I63

{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid

Created: 2012-02-28
Last modified:  2012-02-28

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Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count2
Bond Count85
Aromatic Bond Count12
2D diagram of I63
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Chemical Component Summary

Name{3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid
Systematic Name (OpenEye OEToolkits)2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic acid
FormulaC32 H41 N O9
Molecular Weight583.669
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(C(=O)C(C)(C)CC)N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3
SMILESCACTVS3.370CCC(C)(C)C(=O)C(=O)N1CCCC[CH]1C(=O)O[CH](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3
SMILESOpenEye OEToolkits1.7.6CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O
Canonical SMILESCACTVS3.370 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c3cccc(OCC(O)=O)c3
Canonical SMILESOpenEye OEToolkits1.7.6 CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc2ccc(c(c2)OC)OC)c3cccc(c3)OCC(=O)O
InChIInChI1.03 InChI=1S/C32H41NO9/c1-6-32(2,3)29(36)30(37)33-17-8-7-12-24(33)31(38)42-25(22-10-9-11-23(19-22)41-20-28(34)35)15-13-21-14-16-26(39-4)27(18-21)40-5/h9-11,14,16,18-19,24-25H,6-8,12-13,15,17,20H2,1-5H3,(H,34,35)/t24-,25+/m0/s1
InChIKeyInChI1.03 CKUAMXWZIHXZJC-LOSJGSFVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL321022
PubChem 10371065
ChEMBL CHEMBL321022