3-[(1-oxidanidylpyridin-1-ium-4-yl)methyl-[1-[4-oxidanylidene-3-(phenylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]propyl]amino]propanoic acid

Systemtic Name: 3-[(1-oxidanidylpyridin-1-ium-4-yl)methyl-[1-[4-oxidanylidene-3-(phenylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]propyl]amino]propanoic acid Openeye Name: 3-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propanoic acid CAS Name: 3-[(1-oxido-4-pyridin-1-iumyl)methyl-[1-[4-oxo-3-(phenylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]propyl]amino]propanoic acid IUPAC Name: 3-[1-(3-benzyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propanoic acid Traditional Name: 3-[1-(3-benzyl-4-keto-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propyl-[(1-oxidopyridin-1-ium-4-yl)methyl]amino]propionic acid Formula: C26H30N4O4 MolecularWeight: 462.5408

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=NC2=C(CCC2)C(=O)N1CC3=CC=CC=C3)N(CCC(=O)O)CC4=CC=[N+](C=C4)[O-]

Isomeric SMILES

CCC(C1=NC2=C(CCC2)C(=O)N1CC3=CC=CC=C3)N(CCC(=O)O)CC4=CC=[N+](C=C4)[O-]

InChI

InChI=1S/C26H30N4O4/c1-2-23(28(14-13-24(31)32)17-20-11-15-29(34)16-12-20)25-27-22-10-6-9-21(22)26(33)30(25)18-19-7-4-3-5-8-19/h3-5,7-8,11-12,15-16,23H,2,6,9-10,13-14,17-18H2,1H3,(H,31,32)