S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[2-(3-imidazol-1-ylpropylamino)-1-[(4-nitrophenyl)methyl]-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[1-[3-(1-imidazolyl)propylamino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[1-(3-imidazol-1-ylpropylamino)-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[2-(3-imidazol-1-ylpropylamino)-2-keto-1-(4-nitrobenzyl)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C28H34N6O5S MolecularWeight: 566.67176

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3C=CN=C3

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCCN3C=CN=C3

InChI

InChI=1S/C28H34N6O5S/c1-22(35)40-19-18-33(16-12-23-6-3-2-4-7-23)28(37)31-26(20-24-8-10-25(11-9-24)34(38)39)27(36)30-13-5-15-32-17-14-29-21-32/h2-4,6-11,14,17,21,26H,5,12-13,15-16,18-20H2,1H3,(H,30,36)(H,31,37)