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

Systemtic Name: S-[2-[[3-(4-nitrophenyl)-1-oxidanylidene-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-[(4-nitrophenyl)methyl]-2-oxo-2-[2-(2-pyridyl)ethylamino]ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[3-(4-nitrophenyl)-1-oxo-1-[2-(2-pyridinyl)ethylamino]propan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[3-(4-nitrophenyl)-1-oxo-1-(2-pyridin-2-ylethylamino)propan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[2-keto-1-(4-nitrobenzyl)-2-[2-(2-pyridyl)ethylamino]ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C29H33N5O5S MolecularWeight: 563.66782

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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)NCCC3=CC=CC=N3

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCC3=CC=CC=N3

InChI

InChI=1S/C29H33N5O5S/c1-22(35)40-20-19-33(18-15-23-7-3-2-4-8-23)29(37)32-27(21-24-10-12-26(13-11-24)34(38)39)28(36)31-17-14-25-9-5-6-16-30-25/h2-13,16,27H,14-15,17-21H2,1H3,(H,31,36)(H,32,37)