3-[5-methyl-2-oxidanylidene-4-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: 3-[5-methyl-2-oxidanylidene-4-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: 2-(benzyloxycarbonylamino)-3-[5-methyl-2-oxo-4-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]pyrimidin-1-yl]propanoic acid CAS Name: 3-[5-methyl-2-oxo-4-[4-(4-pyridin-1-iumylmethyl)-1-piperazin-4-iumyl]-1-pyrimidinyl]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: 3-[5-methyl-2-oxo-4-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: 2-(benzyloxycarbonylamino)-3-[2-keto-5-methyl-4-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]pyrimidin-1-yl]propionic acid Formula: C26H32N6O5+2 MolecularWeight: 508.56948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN(C(=O)N=C1N2CC[NH+](CC2)CC3=CC=[NH+]C=C3)CC(C(=O)O)NC(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC1=CN(C(=O)N=C1N2CC[NH+](CC2)CC3=CC=[NH+]C=C3)CC(C(=O)O)NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C26H30N6O5/c1-19-15-32(17-22(24(33)34)28-26(36)37-18-21-5-3-2-4-6-21)25(35)29-23(19)31-13-11-30(12-14-31)16-20-7-9-27-10-8-20/h2-10,15,22H,11-14,16-18H2,1H3,(H,28,36)(H,33,34)/p+2