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

Systemtic Name: tris[(4-nitrophenyl)methyl] 4-[bis(azanyl)methylideneamino]-2-ethyl-3-pyrrolidin-1-ylcarbonyl-4-sulfanyl-pyrrolidine-1,2,3-tricarboxylate Openeye Name: tris[(4-nitrophenyl)methyl] 2-ethyl-4-guanidino-3-(pyrrolidine-1-carbonyl)-4-sulfanyl-pyrrolidine-1,2,3-tricarboxylate CAS Name: 4-(diaminomethylideneamino)-2-ethyl-4-mercapto-3-[oxo(1-pyrrolidinyl)methyl]pyrrolidine-1,2,3-tricarboxylic acid tris[(4-nitrophenyl)methyl] ester IUPAC Name: tris[(4-nitrophenyl)methyl] 4-(diaminomethylideneamino)-2-ethyl-3-(pyrrolidine-1-carbonyl)-4-sulfanylpyrrolidine-1,2,3-tricarboxylate Traditional Name: 2-ethyl-4-guanidino-4-mercapto-3-(pyrrolidine-1-carbonyl)pyrrolidine-1,2,3-tricarboxylic acid tris(4-nitrobenzyl) ester Formula: C36H38N8O13S MolecularWeight: 822.79772

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C(C(CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(N=C(N)N)S)(C(=O)N3CCCC3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

CCC1(C(C(CN1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(N=C(N)N)S)(C(=O)N3CCCC3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-])C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C36H38N8O13S/c1-2-34(30(46)55-19-23-5-11-26(12-6-23)42(49)50)36(29(45)40-17-3-4-18-40,31(47)56-20-24-7-13-27(14-8-24)43(51)52)35(58,39-32(37)38)22-41(34)33(48)57-21-25-9-15-28(16-10-25)44(53)54/h5-16,58H,2-4,17-22H2,1H3,(H4,37,38,39)