3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-(2-methylpropyl)-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid

Systemtic Name: 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-(2-methylpropyl)-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid Openeye Name: 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-isobutyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid CAS Name: 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid IUPAC Name: 3-[7-[2-(4-carbamimidoylphenyl)ethynyl]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid Traditional Name: 3-[7-[2-(4-amidinophenyl)ethynyl]-1-isobutyl-2,5-diketo-3H-1,4-benzodiazepin-4-yl]propionic acid Formula: C25H26N4O4 MolecularWeight: 446.49834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=O)CN(C(=O)C2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=N)N)CCC(=O)O

Isomeric SMILES

CC(C)CN1C(=O)CN(C(=O)C2=C1C=CC(=C2)C#CC3=CC=C(C=C3)C(=N)N)CCC(=O)O

InChI

InChI=1S/C25H26N4O4/c1-16(2)14-29-21-10-7-18(4-3-17-5-8-19(9-6-17)24(26)27)13-20(21)25(33)28(15-22(29)30)12-11-23(31)32/h5-10,13,16H,11-12,14-15H2,1-2H3,(H3,26,27)(H,31,32)