3-[methyl-(1-naphthalen-2-ylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]-4-[methyl-(phenylmethyl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-[methyl-(1-naphthalen-2-ylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]-4-[methyl-(phenylmethyl)amino]-4-oxidanylidene-butanoic acid Openeye Name: 4-[benzyl(methyl)amino]-3-[methyl-[1-(2-naphthylsulfonyl)-4-sulfanyl-pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid CAS Name: 3-[[[4-mercapto-1-(2-naphthalenylsulfonyl)-2-pyrrolidinyl]-oxomethyl]-methylamino]-4-[methyl-(phenylmethyl)amino]-4-oxobutanoic acid IUPAC Name: 4-[benzyl(methyl)amino]-3-[methyl-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]-4-oxobutanoic acid Traditional Name: 4-[benzyl(methyl)amino]-4-keto-3-[[4-mercapto-1-(2-naphthylsulfonyl)prolyl]-methyl-amino]butyric acid Formula: C28H31N3O6S2 MolecularWeight: 569.69224

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=CC=C1)C(=O)C(CC(=O)O)N(C)C(=O)C2CC(CN2S(=O)(=O)C3=CC4=CC=CC=C4C=C3)S

Isomeric SMILES

CN(CC1=CC=CC=C1)C(=O)C(CC(=O)O)N(C)C(=O)C2CC(CN2S(=O)(=O)C3=CC4=CC=CC=C4C=C3)S

InChI

InChI=1S/C28H31N3O6S2/c1-29(17-19-8-4-3-5-9-19)27(34)24(16-26(32)33)30(2)28(35)25-15-22(38)18-31(25)39(36,37)23-13-12-20-10-6-7-11-21(20)14-23/h3-14,22,24-25,38H,15-18H2,1-2H3,(H,32,33)