(phenylmethyl) 3-(2-azanyl-2-oxidanylidene-ethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: (phenylmethyl) 3-(2-azanyl-2-oxidanylidene-ethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: benzyl 3-(2-amino-2-oxo-ethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 3-(2-amino-2-oxoethyl)-4-[2-(1-imidazolyl)-4-pyrimidinyl]-4-[(4-methoxyphenyl)methyl]-1-piperazin-4-iumcarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 3-(2-amino-2-oxoethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 3-(2-amino-2-keto-ethyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)-4-p-anisyl-piperazin-4-ium-1-carboxylic acid benzyl ester Formula: C29H32N7O4+ MolecularWeight: 542.60888

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[N+]2(CCN(CC2CC(=O)N)C(=O)OCC3=CC=CC=C3)C4=NC(=NC=C4)N5C=CN=C5

Isomeric SMILES

COC1=CC=C(C=C1)C[N+]2(CCN(CC2CC(=O)N)C(=O)OCC3=CC=CC=C3)C4=NC(=NC=C4)N5C=CN=C5

InChI

InChI=1S/C29H31N7O4/c1-39-25-9-7-22(8-10-25)19-36(27-11-12-32-28(33-27)35-14-13-31-21-35)16-15-34(18-24(36)17-26(30)37)29(38)40-20-23-5-3-2-4-6-23/h2-14,21,24H,15-20H2,1H3,(H-,30,37)/p+1