tert-butyl 2-[5-(3-isocyanophenyl)-2-oxidanylidene-3-(quinolin-8-ylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]ethanoate

Systemtic Name: tert-butyl 2-[5-(3-isocyanophenyl)-2-oxidanylidene-3-(quinolin-8-ylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]ethanoate Openeye Name: tert-butyl 2-[5-(3-isocyanophenyl)-2-oxo-3-(8-quinolylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]acetate CAS Name: 2-[5-(3-isocyanophenyl)-2-oxo-3-(8-quinolinylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[5-(3-isocyanophenyl)-2-oxo-3-(quinolin-8-ylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]acetate Traditional Name: 2-[5-(3-isocyanophenyl)-2-keto-3-(8-quinolylsulfonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid tert-butyl ester Formula: C31H27N5O5S MolecularWeight: 581.64158

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C5=CC(=CC=C5)[N+]#[C-]

Isomeric SMILES

CC(C)(C)OC(=O)CN1C2=CC=CC=C2C(=NC(C1=O)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C5=CC(=CC=C5)[N+]#[C-]

InChI

InChI=1S/C31H27N5O5S/c1-31(2,3)41-26(37)19-36-24-15-6-5-14-23(24)27(21-11-7-13-22(18-21)32-4)34-29(30(36)38)35-42(39,40)25-16-8-10-20-12-9-17-33-28(20)25/h5-18,29,35H,19H2,1-3H3