3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-bis(oxidanylidene)piperazin-1-yl]-3-pyridin-2-yl-propanoic acid

Systemtic Name: 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-bis(oxidanylidene)piperazin-1-yl]-3-pyridin-2-yl-propanoic acid Openeye Name: 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxo-piperazin-1-yl]-3-(2-pyridyl)propanoic acid CAS Name: 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxo-1-piperazinyl]-3-(2-pyridinyl)propanoic acid IUPAC Name: 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-2-ylpropanoic acid Traditional Name: 3-[4-[3-(4-amidinophenoxy)propyl]-2,3-diketo-piperazino]-3-(2-pyridyl)propionic acid Formula: C22H25N5O5 MolecularWeight: 439.4644

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(=O)C(=O)N1CCCOC2=CC=C(C=C2)C(=N)N)C(CC(=O)O)C3=CC=CC=N3

Isomeric SMILES

C1CN(C(=O)C(=O)N1CCCOC2=CC=C(C=C2)C(=N)N)C(CC(=O)O)C3=CC=CC=N3

InChI

InChI=1S/C22H25N5O5/c23-20(24)15-5-7-16(8-6-15)32-13-3-10-26-11-12-27(22(31)21(26)30)18(14-19(28)29)17-4-1-2-9-25-17/h1-2,4-9,18H,3,10-14H2,(H3,23,24)(H,28,29)