(phenylmethyl) 3-(2-azanyl-2-oxidanylidene-ethyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)-4-(1-thiophen-2-ylethyl)piperazin-4-ium-1-carboxylate

Systemtic Name: (phenylmethyl) 3-(2-azanyl-2-oxidanylidene-ethyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)-4-(1-thiophen-2-ylethyl)piperazin-4-ium-1-carboxylate Openeye Name: benzyl 3-(2-amino-2-oxo-ethyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)-4-[1-(2-thienyl)ethyl]piperazin-4-ium-1-carboxylate CAS Name: 3-(2-amino-2-oxoethyl)-4-[6-(1-imidazolyl)-4-pyrimidinyl]-4-(1-thiophen-2-ylethyl)-1-piperazin-4-iumcarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 3-(2-amino-2-oxoethyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)-4-(1-thiophen-2-ylethyl)piperazin-4-ium-1-carboxylate Traditional Name: 3-(2-amino-2-keto-ethyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)-4-[1-(2-thienyl)ethyl]piperazin-4-ium-1-carboxylic acid benzyl ester Formula: C27H30N7O3S+ MolecularWeight: 532.6372

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CS1)[N+]2(CCN(CC2CC(=O)N)C(=O)OCC3=CC=CC=C3)C4=NC=NC(=C4)N5C=CN=C5

Isomeric SMILES

CC(C1=CC=CS1)[N+]2(CCN(CC2CC(=O)N)C(=O)OCC3=CC=CC=C3)C4=NC=NC(=C4)N5C=CN=C5

InChI

InChI=1S/C27H29N7O3S/c1-20(23-8-5-13-38-23)34(26-15-25(30-18-31-26)33-10-9-29-19-33)12-11-32(16-22(34)14-24(28)35)27(36)37-17-21-6-3-2-4-7-21/h2-10,13,15,18-20,22H,11-12,14,16-17H2,1H3,(H-,28,35)/p+1