methyl 2-[[4-[(E)-2-isocyano-2-pyridin-3-yl-ethenyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[[4-[(E)-2-isocyano-2-pyridin-3-yl-ethenyl]-2-(2-methylphenyl)phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[[4-[(E)-2-isocyano-2-(3-pyridyl)vinyl]-2-(o-tolyl)benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[[4-[(E)-2-isocyano-2-(3-pyridinyl)ethenyl]-2-(2-methylphenyl)phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[[4-[(E)-2-isocyano-2-pyridin-3-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: 2-[[4-[(E)-2-isocyano-2-(3-pyridyl)vinyl]-2-(o-tolyl)benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C28H27N3O3S MolecularWeight: 485.59728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=C(C=CC(=C2)C=C(C3=CN=CC=C3)[N+]#[C-])C(=O)NC(CCSC)C(=O)OC

Isomeric SMILES

CC1=CC=CC=C1C2=C(C=CC(=C2)/C=C(\C3=CN=CC=C3)/[N+]#[C-])C(=O)NC(CCSC)C(=O)OC

InChI

InChI=1S/C28H27N3O3S/c1-19-8-5-6-10-22(19)24-16-20(17-26(29-2)21-9-7-14-30-18-21)11-12-23(24)27(32)31-25(13-15-35-4)28(33)34-3/h5-12,14,16-18,25H,13,15H2,1,3-4H3,(H,31,32)/b26-17+