3-[2-oxidanylidene-5-propyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid ethanoate

Systemtic Name: 3-[2-oxidanylidene-5-propyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid ethanoate Openeye Name: 2-(benzyloxycarbonylamino)-3-[2-oxo-5-propyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrimidin-1-yl]propanoic acid acetate CAS Name: 3-[2-oxo-5-propyl-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-1-pyrimidinyl]-2-(phenylmethoxycarbonylamino)propanoic acid acetate IUPAC Name: 3-[2-oxo-5-propyl-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid acetate Traditional Name: 2-(benzyloxycarbonylamino)-3-[2-keto-5-propyl-4-(4-pyridin-1-ium-2-ylpiperazino)pyrimidin-1-yl]propionic acid acetate Formula: C29H36N6O7 MolecularWeight: 580.63214

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CN(C(=O)N=C1N2CCN(CC2)C3=CC=CC=[NH+]3)CC(C(=O)O)NC(=O)OCC4=CC=CC=C4.CC(=O)[O-]

Isomeric SMILES

CCCC1=CN(C(=O)N=C1N2CCN(CC2)C3=CC=CC=[NH+]3)CC(C(=O)O)NC(=O)OCC4=CC=CC=C4.CC(=O)[O-]

InChI

InChI=1S/C27H32N6O5.C2H4O2/c1-2-8-21-17-33(18-22(25(34)35)29-27(37)38-19-20-9-4-3-5-10-20)26(36)30-24(21)32-15-13-31(14-16-32)23-11-6-7-12-28-23;1-2(3)4/h3-7,9-12,17,22H,2,8,13-16,18-19H2,1H3,(H,29,37)(H,34,35);1H3,(H,3,4)