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

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-2-(furan-2-ylcarbonylamino)-3-methyl-butanoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-2-(furan-2-carbonylamino)-3-methyl-butanoate CAS Name: (2S)-2-[[2-furanyl(oxo)methyl]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-(furan-2-carbonylamino)-3-methylbutanoate Traditional Name: (2S)-2-(2-furoylamino)-3-methyl-butyric acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C21H27N4O5+ MolecularWeight: 415.46288

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OCC(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)NC(=O)C3=CC=CO3

Isomeric SMILES

CC(C)[C@@H](C(=O)OCC(=O)N1CCN(CC1)C2=CC=CC=[NH+]2)NC(=O)C3=CC=CO3

InChI

InChI=1S/C21H26N4O5/c1-15(2)19(23-20(27)16-6-5-13-29-16)21(28)30-14-18(26)25-11-9-24(10-12-25)17-7-3-4-8-22-17/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,23,27)/p+1/t19-/m0/s1