538

4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid

Created:2009-12-14
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count75
Aromatic Bond Count29
2D diagram of 538
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-[4-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
FormulaC34 H32 N2 O3
Molecular Weight516.629
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.352CC[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
SMILESOpenEye OEToolkits1.7.0CCC(c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C
Canonical SMILESCACTVS3.352 CC[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
Canonical SMILESOpenEye OEToolkits1.7.0 CC[C@@H](c1ccccc1)NC(=O)c2ccc3c(c2)c(c(n3Cc4ccc(cc4)c5ccccc5C(=O)O)C)C
InChIInChI1.03 InChI=1S/C34H32N2O3/c1-4-31(26-10-6-5-7-11-26)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-24-14-16-25(17-15-24)28-12-8-9-13-29(28)34(38)39/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t31-/m0/s1
InChIKeyInChI1.03 GAGNYMUXGIUCTR-HKBQPEDESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1230353
PubChem 44543661
ChEMBL CHEMBL1230353