(2S)-2-[[4-[[4-[2-(2,6-dimethylphenyl)sulfonyloxyethyl-[2-(2,4,6-trimethylphenyl)sulfonyloxyethyl]amino]phenyl]carbamoyloxymethyl]phenoxy]carbonylamino]pentanedioic acid

Systemtic Name: (2S)-2-[[4-[[4-[2-(2,6-dimethylphenyl)sulfonyloxyethyl-[2-(2,4,6-trimethylphenyl)sulfonyloxyethyl]amino]phenyl]carbamoyloxymethyl]phenoxy]carbonylamino]pentanedioic acid Openeye Name: (2S)-2-[[4-[[4-[2-(2,6-dimethylphenyl)sulfonyloxyethyl-[2-(2,4,6-trimethylphenyl)sulfonyloxyethyl]amino]phenyl]carbamoyloxymethyl]phenoxy]carbonylamino]pentanedioic acid CAS Name: (2S)-2-[[[4-[[[4-[2-(2,6-dimethylphenyl)sulfonyloxyethyl-[2-(2,4,6-trimethylphenyl)sulfonyloxyethyl]amino]anilino]-oxomethoxy]methyl]phenoxy]-oxomethyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[4-[[4-[2-(2,6-dimethylphenyl)sulfonyloxyethyl-[2-(2,4,6-trimethylphenyl)sulfonyloxyethyl]amino]phenyl]carbamoyloxymethyl]phenoxy]carbonylamino]pentanedioic acid Traditional Name: (2S)-2-[[4-[[4-[2-(2,6-dimethylphenyl)sulfonyloxyethyl-(2-mesitylsulfonyloxyethyl)amino]phenyl]carbamoyloxymethyl]phenoxy]carbonylamino]glutaric acid Formula: C41H47N3O14S2 MolecularWeight: 869.95358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)S(=O)(=O)OCCN(CCOS(=O)(=O)C2=C(C=C(C=C2C)C)C)C3=CC=C(C=C3)NC(=O)OCC4=CC=C(C=C4)OC(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C(=CC=C1)C)S(=O)(=O)OCCN(CCOS(=O)(=O)C2=C(C=C(C=C2C)C)C)C3=CC=C(C=C3)NC(=O)OCC4=CC=C(C=C4)OC(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C41H47N3O14S2/c1-26-23-29(4)38(30(5)24-26)60(53,54)57-22-20-44(19-21-56-59(51,52)37-27(2)7-6-8-28(37)3)33-13-11-32(12-14-33)42-40(49)55-25-31-9-15-34(16-10-31)58-41(50)43-35(39(47)48)17-18-36(45)46/h6-16,23-24,35H,17-22,25H2,1-5H3,(H,42,49)(H,43,50)(H,45,46)(H,47,48)/t35-/m0/s1