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

Systemtic Name: 3-[[1-(1-azanyl-3-methyl-1-oxidanylidene-2-phenyl-butan-2-yl)-5-methyl-2-oxidanylidene-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid Openeye Name: 3-[[1-(1-carbamoyl-2-methyl-1-phenyl-propyl)-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid CAS Name: 3-[[[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[1-(1-amino-3-methyl-1-oxo-2-phenylbutan-2-yl)-5-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid Traditional Name: 3-[[1-(1-carbamoyl-2-methyl-1-phenyl-propyl)-2-keto-5-methyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid Formula: C29H29N5O5 MolecularWeight: 527.57106

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(C(=O)N(C2=CC=CC=C12)C(C3=CC=CC=C3)(C(C)C)C(=O)N)NC(=O)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CC1=NC(C(=O)N(C2=CC=CC=C12)C(C3=CC=CC=C3)(C(C)C)C(=O)N)NC(=O)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C29H29N5O5/c1-17(2)29(27(30)38,20-11-5-4-6-12-20)34-23-15-8-7-14-22(23)18(3)31-24(25(34)35)33-28(39)32-21-13-9-10-19(16-21)26(36)37/h4-17,24H,1-3H3,(H2,30,38)(H,36,37)(H2,32,33,39)