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

Systemtic Name: 2-[4-[3-[4-[[[2-methyl-3-(methylsulfonylamino)phenyl]-(phenylmethyl)amino]methyl]phenoxy]phenoxy]butanoylamino]-3-oxidanyl-propanoic acid Openeye Name: 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methyl-anilino]methyl]phenoxy]phenoxy]butanoylamino]-3-hydroxy-propanoic acid CAS Name: 3-hydroxy-2-[[4-[3-[4-[[3-(methanesulfonamido)-2-methyl-N-(phenylmethyl)anilino]methyl]phenoxy]phenoxy]-1-oxobutyl]amino]propanoic acid IUPAC Name: 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]-3-hydroxypropanoic acid Traditional Name: 2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methyl-anilino]methyl]phenoxy]phenoxy]butanoylamino]-3-hydroxy-propionic acid Formula: C35H39N3O8S MolecularWeight: 661.76446

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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(CO)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(CO)C(=O)O)NS(=O)(=O)C

InChI

InChI=1S/C35H39N3O8S/c1-25-31(37-47(2,43)44)13-7-14-33(25)38(22-26-9-4-3-5-10-26)23-27-16-18-28(19-17-27)46-30-12-6-11-29(21-30)45-20-8-15-34(40)36-32(24-39)35(41)42/h3-7,9-14,16-19,21,32,37,39H,8,15,20,22-24H2,1-2H3,(H,36,40)(H,41,42)