tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxidanylidene-3H-1,4-benzodiazepin-1-yl]ethanoate

Systemtic Name: tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxidanylidene-3H-1,4-benzodiazepin-1-yl]ethanoate Openeye Name: tert-butyl 2-[5-(3-isocyanophenyl)-2-oxo-3-(p-tolylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]acetate CAS Name: 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate Traditional Name: 2-[5-(3-isocyanophenyl)-2-keto-3-(tosylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid tert-butyl ester Formula: C29H28N4O5S MolecularWeight: 544.62142

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)[N+]#[C-])CC(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC(=CC=C4)[N+]#[C-])CC(=O)OC(C)(C)C

InChI

InChI=1S/C29H28N4O5S/c1-19-13-15-22(16-14-19)39(36,37)32-27-28(35)33(18-25(34)38-29(2,3)4)24-12-7-6-11-23(24)26(31-27)20-9-8-10-21(17-20)30-5/h6-17,27,32H,18H2,1-4H3