(phenylmethyl) (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanoate

Systemtic Name: (phenylmethyl) (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanoate Openeye Name: benzyl (3R)-3-(tert-butoxycarbonylamino)-4-oxo-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanoate CAS Name: (3R)-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-oxo-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]butanoic acid (phenylmethyl) ester IUPAC Name: benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanoate Traditional Name: (3R)-3-(tert-butoxycarbonylamino)-4-keto-4-(4-pyridin-1-ium-2-ylpiperazino)butyric acid benzyl ester Formula: C25H33N4O5+ MolecularWeight: 469.55332

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC(CC(=O)OCC1=CC=CC=C1)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](CC(=O)OCC1=CC=CC=C1)C(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C25H32N4O5/c1-25(2,3)34-24(32)27-20(17-22(30)33-18-19-9-5-4-6-10-19)23(31)29-15-13-28(14-16-29)21-11-7-8-12-26-21/h4-12,20H,13-18H2,1-3H3,(H,27,32)/p+1/t20-/m1/s1