2-[5-[(2-carboxy-4-sulfo-phenyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioate

Systemtic Name: 2-[5-[(2-carboxy-4-sulfo-phenyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioate Openeye Name: 2-[5-[(2-carboxy-4-sulfo-phenyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioate CAS Name: 2-[5-[(2-carboxy-4-sulfoanilino)-oxomethyl]-1-[(4-nitrophenyl)methoxy-oxomethyl]-3-pyrrolidinyl]ethanethioate IUPAC Name: 2-[5-[(2-carboxy-4-sulfophenyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioate Traditional Name: 2-[5-[(2-carboxy-4-sulfo-phenyl)carbamoyl]-1-(4-nitrobenzyl)oxycarbonyl-pyrrolidin-3-yl]thioacetate Formula: C22H20N3O11S2- MolecularWeight: 566.5377

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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