tert-butyl 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-4-oxidanylidene-5-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methyl-benzoate

Systemtic Name: tert-butyl 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-4-oxidanylidene-5-(2-oxidanylidene-2-thiophen-2-yl-ethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methyl-benzoate Openeye Name: tert-butyl 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-4-oxo-5-[2-oxo-2-(2-thienyl)ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methyl-benzoate CAS Name: 5-[[[[1-(3,3-dimethyl-1-oxobutyl)-7-methyl-4-oxo-5-(2-oxo-2-thiophen-2-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-oxomethyl]amino]-2-methylbenzoic acid tert-butyl ester IUPAC Name: tert-butyl 5-[[1-(3,3-dimethylbutanoyl)-7-methyl-4-oxo-5-(2-oxo-2-thiophen-2-ylethyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methylbenzoate Traditional Name: 5-[[1-(3,3-dimethylbutanoyl)-4-keto-5-[2-keto-2-(2-thienyl)ethyl]-7-methyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]-2-methyl-benzoic acid tert-butyl ester Formula: C35H42N4O6S MolecularWeight: 646.79618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N(CC(C(=O)N2CC(=O)C3=CC=CS3)NC(=O)NC4=CC(=C(C=C4)C)C(=O)OC(C)(C)C)C(=O)CC(C)(C)C

Isomeric SMILES

CC1=CC2=C(C=C1)N(CC(C(=O)N2CC(=O)C3=CC=CS3)NC(=O)NC4=CC(=C(C=C4)C)C(=O)OC(C)(C)C)C(=O)CC(C)(C)C

InChI

InChI=1S/C35H42N4O6S/c1-21-11-14-26-27(16-21)39(20-28(40)29-10-9-15-46-29)31(42)25(19-38(26)30(41)18-34(3,4)5)37-33(44)36-23-13-12-22(2)24(17-23)32(43)45-35(6,7)8/h9-17,25H,18-20H2,1-8H3,(H2,36,37,44)