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

Systemtic Name: 3-[7-[2-(3-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-bis(oxidanylidene)-3H-1,4-benzodiazepin-4-yl]propanoic acid Openeye Name: 3-[7-[2-(3-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid CAS Name: 3-[7-[2-(3-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid IUPAC Name: 3-[7-[2-(3-carbamimidoylphenyl)ethynyl]-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid Traditional Name: 3-[7-[2-(3-amidinophenyl)ethynyl]-2,5-diketo-1-methyl-3H-1,4-benzodiazepin-4-yl]propionic acid Formula: C22H20N4O4 MolecularWeight: 404.4186

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20N4O4/c1-25-18-8-7-15(6-5-14-3-2-4-16(11-14)21(23)24)12-17(18)22(30)26(13-19(25)27)10-9-20(28)29/h2-4,7-8,11-12H,9-10,13H2,1H3,(H3,23,24)(H,28,29)