bis[(4-nitrophenyl)methyl] 2-[2-azanyl-1-[(4-nitrophenyl)methoxycarbonyl]-2-pyrrolidin-1-ylcarbonyl-4-sulfanyl-pyrrolidin-3-yl]carbonyl-1-carbamimidoyl-azetidine-2,3-dicarboxylate

Systemtic Name: bis[(4-nitrophenyl)methyl] 2-[2-azanyl-1-[(4-nitrophenyl)methoxycarbonyl]-2-pyrrolidin-1-ylcarbonyl-4-sulfanyl-pyrrolidin-3-yl]carbonyl-1-carbamimidoyl-azetidine-2,3-dicarboxylate Openeye Name: bis[(4-nitrophenyl)methyl] 2-[2-amino-1-[(4-nitrophenyl)methoxycarbonyl]-2-(pyrrolidine-1-carbonyl)-4-sulfanyl-pyrrolidine-3-carbonyl]-1-carbamimidoyl-azetidine-2,3-dicarboxylate CAS Name: 2-[[2-amino-4-mercapto-1-[(4-nitrophenyl)methoxy-oxomethyl]-2-[oxo(1-pyrrolidinyl)methyl]-3-pyrrolidinyl]-oxomethyl]-1-carbamimidoylazetidine-2,3-dicarboxylic acid bis[(4-nitrophenyl)methyl] ester IUPAC Name: bis[(4-nitrophenyl)methyl] 2-[2-amino-1-[(4-nitrophenyl)methoxycarbonyl]-2-(pyrrolidine-1-carbonyl)-4-sulfanylpyrrolidine-3-carbonyl]-1-carbamimidoylazetidine-2,3-dicarboxylate Traditional Name: 1-amidino-2-[2-amino-4-mercapto-1-(4-nitrobenzyl)oxycarbonyl-2-(pyrrolidine-1-carbonyl)pyrrolidine-3-carbonyl]azetidine-2,3-dicarboxylic acid bis(4-nitrobenzyl) ester Formula: C38H39N9O14S MolecularWeight: 877.83316

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C(=O)C2(C(C(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S)C(=O)C4(C(CN4C(=N)N)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])N

Isomeric SMILES

C1CCN(C1)C(=O)C2(C(C(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S)C(=O)C4(C(CN4C(=N)N)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])N

InChI

InChI=1S/C38H39N9O14S/c39-35(40)43-17-28(32(49)59-19-22-3-9-25(10-4-22)45(53)54)37(43,34(51)60-20-23-5-11-26(12-6-23)46(55)56)31(48)30-29(62)18-44(38(30,41)33(50)42-15-1-2-16-42)36(52)61-21-24-7-13-27(14-8-24)47(57)58/h3-14,28-30,62H,1-2,15-21,41H2,(H3,39,40)