tert-butyl 2-[[4-ethanoylsulfanyl-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]ethanoate

Systemtic Name: tert-butyl 2-[[4-ethanoylsulfanyl-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]ethanoate Openeye Name: tert-butyl 2-[[4-acetylsulfanyl-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]acetate CAS Name: 2-[[4-(acetylthio)-2-[(4-nitrophenyl)-[[oxo-(phenethylamino)methyl]amino]methyl]-1-oxobutyl]amino]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[4-acetylsulfanyl-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]acetate Traditional Name: 2-[[4-(acetylthio)-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]acetic acid tert-butyl ester Formula: C28H36N4O7S MolecularWeight: 572.67304

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC(C(C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)NCCC2=CC=CC=C2)C(=O)NCC(=O)OC(C)(C)C

Isomeric SMILES

CC(=O)SCCC(C(C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)NCCC2=CC=CC=C2)C(=O)NCC(=O)OC(C)(C)C

InChI

InChI=1S/C28H36N4O7S/c1-19(33)40-17-15-23(26(35)30-18-24(34)39-28(2,3)4)25(21-10-12-22(13-11-21)32(37)38)31-27(36)29-16-14-20-8-6-5-7-9-20/h5-13,23,25H,14-18H2,1-4H3,(H,30,35)(H2,29,31,36)