3-[[3-cyano-4-[(2R)-3-[(2-methyl-5-phenyl-pentan-2-yl)amino]-2-oxidanyl-propoxy]phenyl]-methyl-sulfamoyl]benzoic acid

Systemtic Name: 3-[[3-cyano-4-[(2R)-3-[(2-methyl-5-phenyl-pentan-2-yl)amino]-2-oxidanyl-propoxy]phenyl]-methyl-sulfamoyl]benzoic acid Openeye Name: 3-[[3-cyano-4-[(2R)-3-[(1,1-dimethyl-4-phenyl-butyl)amino]-2-hydroxy-propoxy]phenyl]-methyl-sulfamoyl]benzoic acid CAS Name: 3-[[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-methylsulfamoyl]benzoic acid IUPAC Name: 3-[[3-cyano-4-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-methylsulfamoyl]benzoic acid Traditional Name: 3-[[3-cyano-4-[(2R)-3-[(1,1-dimethyl-4-phenyl-butyl)amino]-2-hydroxy-propoxy]phenyl]-methyl-sulfamoyl]benzoic acid Formula: C30H35N3O6S MolecularWeight: 565.6804

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CCCC1=CC=CC=C1)NCC(COC2=C(C=C(C=C2)N(C)S(=O)(=O)C3=CC=CC(=C3)C(=O)O)C#N)O

Isomeric SMILES

CC(C)(CCCC1=CC=CC=C1)NC[C@H](COC2=C(C=C(C=C2)N(C)S(=O)(=O)C3=CC=CC(=C3)C(=O)O)C#N)O

InChI

InChI=1S/C30H35N3O6S/c1-30(2,16-8-11-22-9-5-4-6-10-22)32-20-26(34)21-39-28-15-14-25(17-24(28)19-31)33(3)40(37,38)27-13-7-12-23(18-27)29(35)36/h4-7,9-10,12-15,17-18,26,32,34H,8,11,16,20-21H2,1-3H3,(H,35,36)/t26-/m1/s1