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

Systemtic Name: 4-[2-[(4-ethanoylsulfanyl-1-thiophen-2-ylsulfonyl-pyrrolidin-2-yl)carbonyl-methyl-amino]ethanoyl-methyl-amino]benzoic acid Openeye Name: 4-[[2-[[4-acetylsulfanyl-1-(2-thienylsulfonyl)pyrrolidine-2-carbonyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid CAS Name: 4-[[2-[[[4-(acetylthio)-1-thiophen-2-ylsulfonyl-2-pyrrolidinyl]-oxomethyl]-methylamino]-1-oxoethyl]-methylamino]benzoic acid IUPAC Name: 4-[[2-[(4-acetylsulfanyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carbonyl)-methylamino]acetyl]-methylamino]benzoic acid Traditional Name: 4-[[2-[[4-(acetylthio)-1-(2-thienylsulfonyl)prolyl]-methyl-amino]acetyl]-methyl-amino]benzoic acid Formula: C22H25N3O7S3 MolecularWeight: 539.6448

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(N(C1)S(=O)(=O)C2=CC=CS2)C(=O)N(C)CC(=O)N(C)C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(=O)SC1CC(N(C1)S(=O)(=O)C2=CC=CS2)C(=O)N(C)CC(=O)N(C)C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H25N3O7S3/c1-14(26)34-17-11-18(25(12-17)35(31,32)20-5-4-10-33-20)21(28)23(2)13-19(27)24(3)16-8-6-15(7-9-16)22(29)30/h4-10,17-18H,11-13H2,1-3H3,(H,29,30)