3-[[1-(2,2-dimethylpropanoyl)-4-oxidanylidene-5-[2-oxidanylidene-2-[phenyl(2-phenylmethoxyethyl)amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

Systemtic Name: 3-[[1-(2,2-dimethylpropanoyl)-4-oxidanylidene-5-[2-oxidanylidene-2-[phenyl(2-phenylmethoxyethyl)amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid Openeye Name: 3-[[5-[2-[N-(2-benzyloxyethyl)anilino]-2-oxo-ethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid CAS Name: 3-[[[[1-(2,2-dimethyl-1-oxopropyl)-4-oxo-5-[2-oxo-2-[N-(2-phenylmethoxyethyl)anilino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]amino]-oxomethyl]amino]benzoic acid IUPAC Name: 3-[[1-(2,2-dimethylpropanoyl)-4-oxo-5-[2-oxo-2-[N-(2-phenylmethoxyethyl)anilino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid Traditional Name: 3-[[5-[2-[N-(2-benzoxyethyl)anilino]-2-keto-ethyl]-4-keto-1-pivaloyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid Formula: C39H41N5O7 MolecularWeight: 691.77214

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)N1CC(C(=O)N(C2=CC=CC=C21)CC(=O)N(CCOCC3=CC=CC=C3)C4=CC=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)O

Isomeric SMILES

CC(C)(C)C(=O)N1CC(C(=O)N(C2=CC=CC=C21)CC(=O)N(CCOCC3=CC=CC=C3)C4=CC=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)O

InChI

InChI=1S/C39H41N5O7/c1-39(2,3)37(49)44-24-31(41-38(50)40-29-16-12-15-28(23-29)36(47)48)35(46)43(32-19-10-11-20-33(32)44)25-34(45)42(30-17-8-5-9-18-30)21-22-51-26-27-13-6-4-7-14-27/h4-20,23,31H,21-22,24-26H2,1-3H3,(H,47,48)(H2,40,41,50)