2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-oxidanyl-4-sulfo-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]ethanethioic S-acid

Systemtic Name: 2-[1-[(4-nitrophenyl)methoxycarbonyl]-5-[(2-oxidanyl-4-sulfo-naphthalen-1-yl)carbamoyl]pyrrolidin-3-yl]ethanethioic S-acid Openeye Name: 2-[5-[(2-hydroxy-4-sulfo-1-naphthyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioic S-acid CAS Name: 2-[5-[[(2-hydroxy-4-sulfo-1-naphthalenyl)amino]-oxomethyl]-1-[(4-nitrophenyl)methoxy-oxomethyl]-3-pyrrolidinyl]ethanethioic S-acid IUPAC Name: 2-[5-[(2-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]ethanethioic S-acid Traditional Name: 2-[5-[(2-hydroxy-4-sulfo-1-naphthyl)carbamoyl]-1-(4-nitrobenzyl)oxycarbonyl-pyrrolidin-3-yl]thioacetic acid Formula: C25H23N3O10S2 MolecularWeight: 589.59422

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CN(C1C(=O)NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])CC(=O)S

Isomeric SMILES

C1C(CN(C1C(=O)NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])CC(=O)S

InChI

InChI=1S/C25H23N3O10S2/c29-20-11-21(40(35,36)37)17-3-1-2-4-18(17)23(20)26-24(31)19-9-15(10-22(30)39)12-27(19)25(32)38-13-14-5-7-16(8-6-14)28(33)34/h1-8,11,15,19,29H,9-10,12-13H2,(H,26,31)(H,30,39)(H,35,36,37)