tris[(4-nitrophenyl)methyl] 3-acetamido-4-[bis(azanyl)methylideneamino]-2-piperidin-1-ylcarbonyl-4-sulfanyl-pyrrolidine-1,2,3-tricarboxylate

Systemtic Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-[bis(azanyl)methylideneamino]-2-piperidin-1-ylcarbonyl-4-sulfanyl-pyrrolidine-1,2,3-tricarboxylate Openeye Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-guanidino-2-(piperidine-1-carbonyl)-4-sulfanyl-pyrrolidine-1,2,3-tricarboxylate CAS Name: 3-acetamido-4-(diaminomethylideneamino)-4-mercapto-2-[oxo(1-piperidinyl)methyl]pyrrolidine-1,2,3-tricarboxylic acid tris[(4-nitrophenyl)methyl] ester IUPAC Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-(diaminomethylideneamino)-2-(piperidine-1-carbonyl)-4-sulfanylpyrrolidine-1,2,3-tricarboxylate Traditional Name: 3-acetamido-4-guanidino-4-mercapto-2-(piperidine-1-carbonyl)pyrrolidine-1,2,3-tricarboxylic acid tris(4-nitrobenzyl) ester Formula: C37H39N9O14S MolecularWeight: 865.82246

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1(C(CN(C1(C(=O)N2CCCCC2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])(N=C(N)N)S)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

CC(=O)NC1(C(CN(C1(C(=O)N2CCCCC2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])(N=C(N)N)S)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C37H39N9O14S/c1-23(47)40-37(32(50)59-20-25-7-13-28(14-8-25)45(54)55)35(61,41-33(38)39)22-43(34(51)60-21-26-9-15-29(16-10-26)46(56)57)36(37,30(48)42-17-3-2-4-18-42)31(49)58-19-24-5-11-27(12-6-24)44(52)53/h5-16,61H,2-4,17-22H2,1H3,(H,40,47)(H4,38,39,41)