2-[4-[3-[4-[[[2-methyl-3-(methylsulfonylamino)phenyl]-(phenylmethyl)amino]methyl]phenoxy]phenoxy]butanoylamino]butanedioic acid

Systemtic Name: 2-[4-[3-[4-[[[2-methyl-3-(methylsulfonylamino)phenyl]-(phenylmethyl)amino]methyl]phenoxy]phenoxy]butanoylamino]butanedioic acid Openeye Name: 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methyl-anilino]methyl]phenoxy]phenoxy]butanoylamino]butanedioic acid CAS Name: 2-[[4-[3-[4-[[3-(methanesulfonamido)-2-methyl-N-(phenylmethyl)anilino]methyl]phenoxy]phenoxy]-1-oxobutyl]amino]butanedioic acid IUPAC Name: 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]butanedioic acid Traditional Name: 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methyl-anilino]methyl]phenoxy]phenoxy]butanoylamino]succinic acid Formula: C36H39N3O9S MolecularWeight: 689.77456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1N(CC2=CC=CC=C2)CC3=CC=C(C=C3)OC4=CC(=CC=C4)OCCCC(=O)NC(CC(=O)O)C(=O)O)NS(=O)(=O)C

Isomeric SMILES

CC1=C(C=CC=C1N(CC2=CC=CC=C2)CC3=CC=C(C=C3)OC4=CC(=CC=C4)OCCCC(=O)NC(CC(=O)O)C(=O)O)NS(=O)(=O)C

InChI

InChI=1S/C36H39N3O9S/c1-25-31(38-49(2,45)46)13-7-14-33(25)39(23-26-9-4-3-5-10-26)24-27-16-18-28(19-17-27)48-30-12-6-11-29(21-30)47-20-8-15-34(40)37-32(36(43)44)22-35(41)42/h3-7,9-14,16-19,21,32,38H,8,15,20,22-24H2,1-2H3,(H,37,40)(H,41,42)(H,43,44)