4-[2-[(4-ethanoylsulfanyl-1-quinolin-8-ylsulfonyl-pyrrolidin-2-yl)carbonyl-methyl-amino]ethanoyl-methyl-amino]benzoic acid

Systemtic Name: 4-[2-[(4-ethanoylsulfanyl-1-quinolin-8-ylsulfonyl-pyrrolidin-2-yl)carbonyl-methyl-amino]ethanoyl-methyl-amino]benzoic acid Openeye Name: 4-[[2-[[4-acetylsulfanyl-1-(8-quinolylsulfonyl)pyrrolidine-2-carbonyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid CAS Name: 4-[[2-[[[4-(acetylthio)-1-(8-quinolinylsulfonyl)-2-pyrrolidinyl]-oxomethyl]-methylamino]-1-oxoethyl]-methylamino]benzoic acid IUPAC Name: 4-[[2-[(4-acetylsulfanyl-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl)-methylamino]acetyl]-methylamino]benzoic acid Traditional Name: 4-[[2-[[4-(acetylthio)-1-(8-quinolylsulfonyl)prolyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid Formula: C27H28N4O7S2 MolecularWeight: 584.66382

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(N(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)C(=O)N(C)CC(=O)N(C)C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC(=O)SC1CC(N(C1)S(=O)(=O)C2=CC=CC3=C2N=CC=C3)C(=O)N(C)CC(=O)N(C)C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H28N4O7S2/c1-17(32)39-21-14-22(31(15-21)40(37,38)23-8-4-6-18-7-5-13-28-25(18)23)26(34)29(2)16-24(33)30(3)20-11-9-19(10-12-20)27(35)36/h4-13,21-22H,14-16H2,1-3H3,(H,35,36)