methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(6-piperazin-1-ylpyridin-3-yl)carbonylamino]butanoate

Systemtic Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(6-piperazin-1-ylpyridin-3-yl)carbonylamino]butanoate Openeye Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate CAS Name: 2-[(3-carbamimidoylphenyl)methyl]-3-[[oxo-[6-(1-piperazinyl)-3-pyridinyl]methyl]amino]butanoic acid methyl ester IUPAC Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate Traditional Name: 2-(3-amidinobenzyl)-3-[(6-piperazinonicotinoyl)amino]butyric acid methyl ester Formula: C23H30N6O3 MolecularWeight: 438.5227

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)NC(=O)C2=CN=C(C=C2)N3CCNCC3

Isomeric SMILES

CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)NC(=O)C2=CN=C(C=C2)N3CCNCC3

InChI

InChI=1S/C23H30N6O3/c1-15(19(23(31)32-2)13-16-4-3-5-17(12-16)21(24)25)28-22(30)18-6-7-20(27-14-18)29-10-8-26-9-11-29/h3-7,12,14-15,19,26H,8-11,13H2,1-2H3,(H3,24,25)(H,28,30)