4-[2-[(4-ethanoylsulfanyl-1-naphthalen-2-ylsulfonyl-pyrrolidin-2-yl)carbonylamino]ethanoyl-methyl-amino]benzoic acid

Systemtic Name: 4-[2-[(4-ethanoylsulfanyl-1-naphthalen-2-ylsulfonyl-pyrrolidin-2-yl)carbonylamino]ethanoyl-methyl-amino]benzoic acid Openeye Name: 4-[[2-[[4-acetylsulfanyl-1-(2-naphthylsulfonyl)pyrrolidine-2-carbonyl]amino]acetyl]-methyl-amino]benzoic acid CAS Name: 4-[[2-[[[4-(acetylthio)-1-(2-naphthalenylsulfonyl)-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]-methylamino]benzoic acid IUPAC Name: 4-[[2-[(4-acetylsulfanyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl)amino]acetyl]-methylamino]benzoic acid Traditional Name: 4-[[2-[[4-(acetylthio)-1-(2-naphthylsulfonyl)prolyl]amino]acetyl]-methyl-amino]benzoic acid Formula: C27H27N3O7S2 MolecularWeight: 569.64918

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(N(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)NCC(=O)N(C)C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC(=O)SC1CC(N(C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2)C(=O)NCC(=O)N(C)C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H27N3O7S2/c1-17(31)38-22-14-24(26(33)28-15-25(32)29(2)21-10-7-19(8-11-21)27(34)35)30(16-22)39(36,37)23-12-9-18-5-3-4-6-20(18)13-23/h3-13,22,24H,14-16H2,1-2H3,(H,28,33)(H,34,35)