R84
Summary
Name: | 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid |
Formula: | C29 H37 N3 O11 S |
Formal charge: | 0 |
Formula weight: | 635.683 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid |
OpenEye OEToolkits | 1.9.2 | 4-[[2,4-dimethoxy-5-[[2-[4-[(4-oxidanyl-4-oxidanylidene-butanoyl)oxymethyl]piperidin-1-yl]phenyl]methylsulfamoyl]phenyl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CCC(=O)Nc1cc(c(OC)cc1OC)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O |
InChI | InChI | 1.03 | 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) |
InChIKey | InChI | 1.03 | PRDHHOYRFMTLDT-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O |
SMILES | CACTVS | 3.385 | COc1cc(OC)c(cc1NC(=O)CCC(O)=O)[S](=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O)OC |
SMILES | OpenEye OEToolkits | 1.9.2 | COc1cc(c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCC(CC3)COC(=O)CCC(=O)O)OC |