4-[2-[methyl-[1-(3-phenylpropylsulfonyl)-4-sulfanyl-pyrrolidin-2-yl]carbonyl-amino]ethanoylamino]benzoic acid

Systemtic Name: 4-[2-[methyl-[1-(3-phenylpropylsulfonyl)-4-sulfanyl-pyrrolidin-2-yl]carbonyl-amino]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[methyl-[1-(3-phenylpropylsulfonyl)-4-sulfanyl-pyrrolidine-2-carbonyl]amino]acetyl]amino]benzoic acid CAS Name: 4-[[2-[[[4-mercapto-1-(3-phenylpropylsulfonyl)-2-pyrrolidinyl]-oxomethyl]-methylamino]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[methyl-[1-(3-phenylpropylsulfonyl)-4-sulfanylpyrrolidine-2-carbonyl]amino]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[[4-mercapto-1-(3-phenylpropylsulfonyl)prolyl]-methyl-amino]acetyl]amino]benzoic acid Formula: C24H29N3O6S2 MolecularWeight: 519.63356

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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)CCCC3=CC=CC=C3)S

Isomeric SMILES

CN(CC(=O)NC1=CC=C(C=C1)C(=O)O)C(=O)C2CC(CN2S(=O)(=O)CCCC3=CC=CC=C3)S

InChI

InChI=1S/C24H29N3O6S2/c1-26(16-22(28)25-19-11-9-18(10-12-19)24(30)31)23(29)21-14-20(34)15-27(21)35(32,33)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,20-21,34H,5,8,13-16H2,1H3,(H,25,28)(H,30,31)