[2-oxidanylidene-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-[(1-methyl-3-phenyl-propyl)amino]-2-oxo-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid [2-keto-2-[(1-methyl-3-phenyl-propyl)amino]ethyl] ester Formula: C22H23N5O5S MolecularWeight: 469.51352

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CC(CCC1=CC=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O5S/c1-15(8-9-16-6-4-3-5-7-16)24-20(28)13-32-21(29)17-10-11-19(18(12-17)27(30)31)33-22-25-23-14-26(22)2/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,24,28)