J53

(2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid

Created: 2012-07-24
Last modified:  2012-08-24

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count1
Bond Count85
Aromatic Bond Count12
2D diagram of J53
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Chemical Component Summary

Name(2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-butoxy-phenyl]methyl]butanoic acid
FormulaC33 H43 N O4
Molecular Weight517.699
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(CC)Cc1cc(c(OCCCC)cc1)CNC(=O)c2ccc(cc2)C35CC4CC(CC(C3)C4)C5
SMILESCACTVS3.370CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
SMILESOpenEye OEToolkits1.7.6CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(CC)C(=O)O
Canonical SMILESCACTVS3.370 CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
Canonical SMILESOpenEye OEToolkits1.7.6 CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O
InChIInChI1.03 InChI=1S/C33H43NO4/c1-3-5-12-38-30-11-6-22(16-26(4-2)32(36)37)17-28(30)21-34-31(35)27-7-9-29(10-8-27)33-18-23-13-24(19-33)15-25(14-23)20-33/h6-11,17,23-26H,3-5,12-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t23-,24+,25-,26-,33-/m0/s1
InChIKeyInChI1.03 DEFUFGZNKMSDHW-KVJCSQNRSA-N