882

(3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID

Created:2007-05-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count2
Bond Count79
Aromatic Bond Count25
2D diagram of 882

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Chemical Component Summary

Name(3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Systematic Name (OpenEye OEToolkits)(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-pyrrol-2-yl]-3,5-dihydroxy-heptanoic acid
FormulaC33 H34 F2 N2 O5
Molecular Weight576.63
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CC(O)CC(O)CCc2c(c(c(C(=O)Nc1ccccc1)n2C(C)C)c3ccc(F)cc3)c4ccc(F)cc4
SMILESCACTVS3.341CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4
SMILESOpenEye OEToolkits1.5.0CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O
Canonical SMILESCACTVS3.341 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O
InChIInChI1.03 InChI=1S/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1
InChIKeyInChI1.03 VZMMUQFHUUOVEM-KAYWLYCHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL389002
PubChem 11753476
ChEMBL CHEMBL389002