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

Systemtic Name: 4-[2-[methyl-[1-(phenylmethyl)sulfonyl-4-sulfanyl-pyrrolidin-2-yl]carbonyl-amino]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[(1-benzylsulfonyl-4-sulfanyl-pyrrolidine-2-carbonyl)-methyl-amino]acetyl]amino]benzoic acid CAS Name: 4-[[2-[[[4-mercapto-1-(phenylmethyl)sulfonyl-2-pyrrolidinyl]-oxomethyl]-methylamino]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[(1-benzylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)-methylamino]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[(1-benzylsulfonyl-4-mercapto-prolyl)-methyl-amino]acetyl]amino]benzoic acid Formula: C22H25N3O6S2 MolecularWeight: 491.5804

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC(=O)NC1=CC=C(C=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)CC3=CC=CC=C3)S

Isomeric SMILES

CN(CC(=O)NC1=CC=C(C=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)CC3=CC=CC=C3)S

InChI

InChI=1S/C22H25N3O6S2/c1-24(13-20(26)23-17-9-7-16(8-10-17)22(28)29)21(27)19-11-18(32)12-25(19)33(30,31)14-15-5-3-2-4-6-15/h2-10,18-19,32H,11-14H2,1H3,(H,23,26)(H,28,29)