3-[methyl-[2-[methyl-(1-naphthalen-2-ylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]ethanoyl]amino]benzoic acid

Systemtic Name: 3-[methyl-[2-[methyl-(1-naphthalen-2-ylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]ethanoyl]amino]benzoic acid Openeye Name: 3-[methyl-[2-[methyl-[1-(2-naphthylsulfonyl)-4-sulfanyl-pyrrolidine-2-carbonyl]amino]acetyl]amino]benzoic acid CAS Name: 3-[[2-[[[4-mercapto-1-(2-naphthalenylsulfonyl)-2-pyrrolidinyl]-oxomethyl]-methylamino]-1-oxoethyl]-methylamino]benzoic acid IUPAC Name: 3-[methyl-[2-[methyl-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid Traditional Name: 3-[[2-[[4-mercapto-1-(2-naphthylsulfonyl)prolyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid Formula: C26H27N3O6S2 MolecularWeight: 541.63908

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)N(C)C1=CC=CC(=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)C3=CC4=CC=CC=C4C=C3)S

Isomeric SMILES

CN(CC(=O)N(C)C1=CC=CC(=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)C3=CC4=CC=CC=C4C=C3)S

InChI

InChI=1S/C26H27N3O6S2/c1-27(16-24(30)28(2)20-9-5-8-19(12-20)26(32)33)25(31)23-14-21(36)15-29(23)37(34,35)22-11-10-17-6-3-4-7-18(17)13-22/h3-13,21,23,36H,14-16H2,1-2H3,(H,32,33)