2-ethoxy-5-[2-[methyl-(phenylmethyl)carbamoyl]-4-sulfanyl-pyrrolidin-1-yl]sulfonyl-benzoic acid

Systemtic Name: 2-ethoxy-5-[2-[methyl-(phenylmethyl)carbamoyl]-4-sulfanyl-pyrrolidin-1-yl]sulfonyl-benzoic acid Openeye Name: 5-[2-[benzyl(methyl)carbamoyl]-4-sulfanyl-pyrrolidin-1-yl]sulfonyl-2-ethoxy-benzoic acid CAS Name: 2-ethoxy-5-[[4-mercapto-2-[[methyl-(phenylmethyl)amino]-oxomethyl]-1-pyrrolidinyl]sulfonyl]benzoic acid IUPAC Name: 5-[2-[benzyl(methyl)carbamoyl]-4-sulfanylpyrrolidin-1-yl]sulfonyl-2-ethoxybenzoic acid Traditional Name: 5-[2-[benzyl(methyl)carbamoyl]-4-mercapto-pyrrolidino]sulfonyl-2-ethoxy-benzoic acid Formula: C22H26N2O6S2 MolecularWeight: 478.58164

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)N(C)CC3=CC=CC=C3)S)C(=O)O

Isomeric SMILES

CCOC1=C(C=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)N(C)CC3=CC=CC=C3)S)C(=O)O

InChI

InChI=1S/C22H26N2O6S2/c1-3-30-20-10-9-17(12-18(20)22(26)27)32(28,29)24-14-16(31)11-19(24)21(25)23(2)13-15-7-5-4-6-8-15/h4-10,12,16,19,31H,3,11,13-14H2,1-2H3,(H,26,27)