3-azanyl-4-[5-(4-carbamimidoylphenyl)pent-4-ynoyl-(1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: 3-azanyl-4-[5-(4-carbamimidoylphenyl)pent-4-ynoyl-(1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl)amino]-4-oxidanylidene-butanoic acid Openeye Name: 3-amino-4-[(1-benzyl-2-hydroxy-2-oxo-ethyl)-[5-(4-carbamimidoylphenyl)pent-4-ynoyl]amino]-4-oxo-butanoic acid CAS Name: 3-amino-4-[[5-(4-carbamimidoylphenyl)-1-oxopent-4-ynyl]-(1-hydroxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid IUPAC Name: 3-amino-4-[5-(4-carbamimidoylphenyl)pent-4-ynoyl-(1-hydroxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid Traditional Name: 4-[5-(4-amidinophenyl)pent-4-ynoyl-(1-benzyl-2-hydroxy-2-keto-ethyl)amino]-3-amino-4-keto-butyric acid Formula: C25H26N4O6 MolecularWeight: 478.49714

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)O)N(C(=O)CCC#CC2=CC=C(C=C2)C(=N)N)C(=O)C(CC(=O)O)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)O)N(C(=O)CCC#CC2=CC=C(C=C2)C(=N)N)C(=O)C(CC(=O)O)N

InChI

InChI=1S/C25H26N4O6/c26-19(15-22(31)32)24(33)29(20(25(34)35)14-17-7-2-1-3-8-17)21(30)9-5-4-6-16-10-12-18(13-11-16)23(27)28/h1-3,7-8,10-13,19-20H,5,9,14-15,26H2,(H3,27,28)(H,31,32)(H,34,35)