4-[2-[methyl-(1-propylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]ethanoylamino]benzoic acid

Systemtic Name: 4-[2-[methyl-(1-propylsulfonyl-4-sulfanyl-pyrrolidin-2-yl)carbonyl-amino]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[methyl-(1-propylsulfonyl-4-sulfanyl-pyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid CAS Name: 4-[[2-[[(4-mercapto-1-propylsulfonyl-2-pyrrolidinyl)-oxomethyl]-methylamino]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[methyl-(1-propylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[(4-mercapto-1-propylsulfonyl-prolyl)-methyl-amino]acetyl]amino]benzoic acid Formula: C18H25N3O6S2 MolecularWeight: 443.5376

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Descriptors Computed from Structure

Canonical SMILES:

CCCS(=O)(=O)N1CC(CC1C(=O)N(C)CC(=O)NC2=CC=C(C=C2)C(=O)O)S

Isomeric SMILES

CCCS(=O)(=O)N1CC(CC1C(=O)N(C)CC(=O)NC2=CC=C(C=C2)C(=O)O)S

InChI

InChI=1S/C18H25N3O6S2/c1-3-8-29(26,27)21-10-14(28)9-15(21)17(23)20(2)11-16(22)19-13-6-4-12(5-7-13)18(24)25/h4-7,14-15,28H,3,8-11H2,1-2H3,(H,19,22)(H,24,25)