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

Systemtic Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-[bis(azanyl)methylideneamino]-1-methyl-2-pyrrolidin-1-ylcarbonyl-4-sulfanyl-pyrrolidin-1-ium-1,2,3-tricarboxylate Openeye Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-guanidino-1-methyl-2-(pyrrolidine-1-carbonyl)-4-sulfanyl-pyrrolidin-1-ium-1,2,3-tricarboxylate CAS Name: 3-acetamido-4-(diaminomethylideneamino)-4-mercapto-1-methyl-2-[oxo(1-pyrrolidinyl)methyl]pyrrolidin-1-ium-1,2,3-tricarboxylic acid tris[(4-nitrophenyl)methyl] ester IUPAC Name: tris[(4-nitrophenyl)methyl] 3-acetamido-4-(diaminomethylideneamino)-1-methyl-2-(pyrrolidine-1-carbonyl)-4-sulfanylpyrrolidin-1-ium-1,2,3-tricarboxylate Traditional Name: 3-acetamido-4-guanidino-4-mercapto-1-methyl-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-ium-1,2,3-tricarboxylic acid tris(4-nitrobenzyl) ester Formula: C37H40N9O14S+ MolecularWeight: 866.8304

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1(C(C[N+](C1(C(=O)N2CCCC2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])(C)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(C[N+](C1(C(=O)N2CCCC2)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])(C)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)44(54)55)35(61,41-33(38)39)22-46(2,34(51)60-21-26-9-15-29(16-10-26)45(56)57)36(37,30(48)42-17-3-4-18-42)31(49)58-19-24-5-11-27(12-6-24)43(52)53/h5-16H,3-4,17-22H2,1-2H3,(H5-,38,39,40,41,47,61)/p+1