3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxidanylidene-ethyl]-7-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

Systemtic Name: 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxidanylidene-ethyl]-7-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid Openeye Name: 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethyl-3-thienyl)-2-oxo-ethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid CAS Name: 3-[[[[1-(3,3-dimethyl-1-oxobutyl)-5-[2-(2,5-dimethyl-3-thiophenyl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-7-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid Traditional Name: 3-[[1-(3,3-dimethylbutanoyl)-5-[2-(2,5-dimethyl-3-thienyl)-2-keto-ethyl]-4-keto-7-methyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid Formula: C32H36N4O6S MolecularWeight: 604.71644

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C32H36N4O6S/c1-18-10-11-25-26(12-18)36(17-27(37)23-13-19(2)43-20(23)3)29(39)24(16-35(25)28(38)15-32(4,5)6)34-31(42)33-22-9-7-8-21(14-22)30(40)41/h7-14,24H,15-17H2,1-6H3,(H,40,41)(H2,33,34,42)