3-[5-methyl-2-oxidanylidene-4-(4-pyrazin-4-ium-2-ylpiperazin-4-ium-1-yl)pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: 3-[5-methyl-2-oxidanylidene-4-(4-pyrazin-4-ium-2-ylpiperazin-4-ium-1-yl)pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: 2-(benzyloxycarbonylamino)-3-[5-methyl-2-oxo-4-(4-pyrazin-4-ium-2-ylpiperazin-4-ium-1-yl)pyrimidin-1-yl]propanoic acid CAS Name: 3-[5-methyl-2-oxo-4-[4-(2-pyrazin-4-iumyl)-1-piperazin-4-iumyl]-1-pyrimidinyl]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: 3-[5-methyl-2-oxo-4-(4-pyrazin-4-ium-2-ylpiperazin-4-ium-1-yl)pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: 2-(benzyloxycarbonylamino)-3-[2-keto-5-methyl-4-(4-pyrazin-4-ium-2-ylpiperazin-4-ium-1-yl)pyrimidin-1-yl]propionic acid Formula: C24H29N7O5+2 MolecularWeight: 495.53096

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)N=C1N2CC[NH+](CC2)C3=NC=C[NH+]=C3)CC(C(=O)O)NC(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC1=CN(C(=O)N=C1N2CC[NH+](CC2)C3=NC=C[NH+]=C3)CC(C(=O)O)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C24H27N7O5/c1-17-14-31(15-19(22(32)33)27-24(35)36-16-18-5-3-2-4-6-18)23(34)28-21(17)30-11-9-29(10-12-30)20-13-25-7-8-26-20/h2-8,13-14,19H,9-12,15-16H2,1H3,(H,27,35)(H,32,33)/p+2