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

Systemtic Name: 3-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-bis(oxidanylidene)piperazin-1-yl]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxo-piperazin-1-yl]-3-(3-pyridyl)propanoic acid CAS Name: 3-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxo-1-piperazinyl]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[4-[4-(4-carbamimidoylphenoxy)butyl]-2,3-dioxopiperazin-1-yl]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[4-[4-(4-amidinophenoxy)butyl]-2,3-diketo-piperazino]-3-(3-pyridyl)propionic acid Formula: C23H27N5O5 MolecularWeight: 453.49098

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(=O)C(=O)N1CCCCOC2=CC=C(C=C2)C(=N)N)C(CC(=O)O)C3=CN=CC=C3

Isomeric SMILES

C1CN(C(=O)C(=O)N1CCCCOC2=CC=C(C=C2)C(=N)N)C(CC(=O)O)C3=CN=CC=C3

InChI

InChI=1S/C23H27N5O5/c24-21(25)16-5-7-18(8-6-16)33-13-2-1-10-27-11-12-28(23(32)22(27)31)19(14-20(29)30)17-4-3-9-26-15-17/h3-9,15,19H,1-2,10-14H2,(H3,24,25)(H,29,30)