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

Systemtic Name: S-[2-[[3-(4-nitrophenyl)-1-oxidanylidene-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-[(4-nitrophenyl)methyl]-2-oxo-2-[2-(1-piperidyl)ethylamino]ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[3-(4-nitrophenyl)-1-oxo-1-[2-(1-piperidinyl)ethylamino]propan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[3-(4-nitrophenyl)-1-oxo-1-(2-piperidin-1-ylethylamino)propan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[2-keto-1-(4-nitrobenzyl)-2-(2-piperidinoethylamino)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C29H39N5O5S MolecularWeight: 569.71546

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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)NCCN3CCCCC3

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)NCCN3CCCCC3

InChI

InChI=1S/C29H39N5O5S/c1-23(35)40-21-20-33(18-14-24-8-4-2-5-9-24)29(37)31-27(22-25-10-12-26(13-11-25)34(38)39)28(36)30-15-19-32-16-6-3-7-17-32/h2,4-5,8-13,27H,3,6-7,14-22H2,1H3,(H,30,36)(H,31,37)