S-[3-[[bis[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-5-phenethyl-pyrrolidin-3-yl] ethanethioate

Systemtic Name: S-[3-[[bis[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-5-phenethyl-pyrrolidin-3-yl] ethanethioate Openeye Name: S-[3-[[bis[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-5-phenethyl-pyrrolidin-3-yl] ethanethioate CAS Name: ethanethioic acid S-[3-[[bis[(4-nitrophenyl)methoxy-oxomethyl]amino]methyl]-5-phenethyl-3-pyrrolidinyl] ester IUPAC Name: S-[3-[[bis[(4-nitrophenyl)methoxycarbonyl]amino]methyl]-5-phenethylpyrrolidin-3-yl] ethanethioate Traditional Name: ethanethioic acid S-[3-[[bis[(4-nitrobenzyl)oxycarbonyl]amino]methyl]-5-phenethyl-pyrrolidin-3-yl] ester Formula: C31H32N4O9S MolecularWeight: 636.67218

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1(CC(NC1)CCC2=CC=CC=C2)CN(C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC(=O)SC1(CC(NC1)CCC2=CC=CC=C2)CN(C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C31H32N4O9S/c1-22(36)45-31(17-26(32-20-31)12-7-23-5-3-2-4-6-23)21-33(29(37)43-18-24-8-13-27(14-9-24)34(39)40)30(38)44-19-25-10-15-28(16-11-25)35(41)42/h2-6,8-11,13-16,26,32H,7,12,17-21H2,1H3