[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(2-ethoxyphenyl)carbonylamino]-3-methyl-butanoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(2-ethoxyphenyl)carbonylamino]-3-methyl-butanoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methyl-butanoate CAS Name: (2S)-2-[[(2-ethoxyphenyl)-oxomethyl]amino]-3-methylbutanoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate Traditional Name: (2S)-2-[(2-ethoxybenzoyl)amino]-3-methyl-butyric acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C25H33N4O5+ MolecularWeight: 469.55332

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1C(=O)NC(C(C)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CCOC1=CC=CC=C1C(=O)N[C@@H](C(C)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C25H32N4O5/c1-4-33-20-10-6-5-9-19(20)24(31)27-23(18(2)3)25(32)34-17-22(30)29-15-13-28(14-16-29)21-11-7-8-12-26-21/h5-12,18,23H,4,13-17H2,1-3H3,(H,27,31)/p+1/t23-/m0/s1