3-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-(2-oxidanylidene-2-sulfanyl-ethyl)pyrrolidin-2-yl]carbonylamino]-5-sulfo-benzoic acid

Systemtic Name: 3-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-(2-oxidanylidene-2-sulfanyl-ethyl)pyrrolidin-2-yl]carbonylamino]-5-sulfo-benzoic acid Openeye Name: 3-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-(2-oxo-2-sulfanyl-ethyl)pyrrolidine-2-carbonyl]amino]-5-sulfo-benzoic acid CAS Name: 3-[[[4-(2-mercapto-2-oxoethyl)-1-[(4-nitrophenyl)methoxy-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-sulfobenzoic acid IUPAC Name: 3-[[1-[(4-nitrophenyl)methoxycarbonyl]-4-(2-oxo-2-sulfanylethyl)pyrrolidine-2-carbonyl]amino]-5-sulfobenzoic acid Traditional Name: 3-[[4-(2-keto-2-mercapto-ethyl)-1-(4-nitrobenzyl)oxycarbonyl-prolyl]amino]-5-sulfo-benzoic acid Formula: C22H21N3O11S2 MolecularWeight: 567.54564

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CN(C1C(=O)NC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CC(=O)S

Isomeric SMILES

C1C(CN(C1C(=O)NC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CC(=O)S

InChI

InChI=1S/C22H21N3O11S2/c26-19(37)6-13-5-18(20(27)23-15-7-14(21(28)29)8-17(9-15)38(33,34)35)24(10-13)22(30)36-11-12-1-3-16(4-2-12)25(31)32/h1-4,7-9,13,18H,5-6,10-11H2,(H,23,27)(H,26,37)(H,28,29)(H,33,34,35)