2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]carbonylamino]-5-phenyl-pentanoic acid

Systemtic Name: 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]carbonylamino]-5-phenyl-pentanoic acid Openeye Name: 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenyl-pentanoic acid CAS Name: 2-[[3-(1-iminoethyl)phenyl]methyl]-3-[[[4-(1-methyl-3-pyridin-1-iumyl)phenyl]-oxomethyl]amino]-5-phenylpentanoic acid IUPAC Name: 2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoic acid Traditional Name: 2-(3-acetimidoylbenzyl)-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenyl-valeric acid Formula: C33H34N3O3+ MolecularWeight: 520.64136

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C1=CC(=CC=C1)CC(C(CCC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)C4=C[N+](=CC=C4)C)C(=O)O

Isomeric SMILES

CC(=N)C1=CC(=CC=C1)CC(C(CCC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)C4=C[N+](=CC=C4)C)C(=O)O

InChI

InChI=1S/C33H33N3O3/c1-23(34)28-11-6-10-25(20-28)21-30(33(38)39)31(18-13-24-8-4-3-5-9-24)35-32(37)27-16-14-26(15-17-27)29-12-7-19-36(2)22-29/h3-12,14-17,19-20,22,30-31,34H,13,18,21H2,1-2H3,(H-,35,37,38,39)/p+1