3-[[1-[1-azanyl-2-(4-dimethylaminophenyl)-3-methyl-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid

Systemtic Name: 3-[[1-[1-azanyl-2-(4-dimethylaminophenyl)-3-methyl-1-oxidanylidene-butan-2-yl]-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid Openeye Name: 3-[[1-[1-carbamoyl-1-(4-dimethylaminophenyl)-2-methyl-propyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid CAS Name: 3-[[[[1-[1-amino-2-(4-dimethylaminophenyl)-3-methyl-1-oxobutan-2-yl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[1-[1-amino-2-(4-dimethylaminophenyl)-3-methyl-1-oxobutan-2-yl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid Traditional Name: 3-[[1-[1-carbamoyl-1-(4-dimethylaminophenyl)-2-methyl-propyl]-2-keto-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid Formula: C36H36N6O5 MolecularWeight: 632.70824

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C1=CC=C(C=C1)N(C)C)(C(=O)N)N2C3=CC=CC=C3C(=NC(C2=O)NC(=O)NC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5

Isomeric SMILES

CC(C)C(C1=CC=C(C=C1)N(C)C)(C(=O)N)N2C3=CC=CC=C3C(=NC(C2=O)NC(=O)NC4=CC=CC(=C4)C(=O)O)C5=CC=CC=C5

InChI

InChI=1S/C36H36N6O5/c1-22(2)36(34(37)46,25-17-19-27(20-18-25)41(3)4)42-29-16-9-8-15-28(29)30(23-11-6-5-7-12-23)39-31(32(42)43)40-35(47)38-26-14-10-13-24(21-26)33(44)45/h5-22,31H,1-4H3,(H2,37,46)(H,44,45)(H2,38,40,47)