R84

4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid

Created:2011-12-05
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count0
Bond Count83
Aromatic Bond Count12
2D diagram of R84
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Chemical Component Summary

Name4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid
Systematic Name (OpenEye OEToolkits)4-[[2,4-dimethoxy-5-[[2-[4-[(4-oxidanyl-4-oxidanylidene-butanoyl)oxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]phenyl]amino]-4-oxidanylidene-butanoic acid
FormulaC29 H37 N3 O11 S
Molecular Weight635.683
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CCC(=O)Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O
SMILESCACTVS3.385COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O
SMILESOpenEye OEToolkits1.9.2COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O)OC
Canonical SMILESCACTVS3.385 COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O)OC
InChIInChI1.03 InChI=1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)
InChIKeyInChI1.03 PRDHHOYRFMTLDT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 56603823
ChEMBL CHEMBL1951184