methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]carbonylamino]-5-phenyl-pentanoate

Systemtic Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]carbonylamino]-5-phenyl-pentanoate Openeye Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenyl-pentanoate CAS Name: 2-[(3-carbamimidoylphenyl)methyl]-3-[[[4-(1-methyl-3-pyridin-1-iumyl)phenyl]-oxomethyl]amino]-5-phenylpentanoic acid methyl ester IUPAC Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate Traditional Name: 2-(3-amidinobenzyl)-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenyl-valeric acid methyl ester Formula: C33H35N4O3+ MolecularWeight: 535.656

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)NC(CCC3=CC=CC=C3)C(CC4=CC=CC(=C4)C(=N)N)C(=O)OC

Isomeric SMILES

C[N+]1=CC=CC(=C1)C2=CC=C(C=C2)C(=O)NC(CCC3=CC=CC=C3)C(CC4=CC=CC(=C4)C(=N)N)C(=O)OC

InChI

InChI=1S/C33H34N4O3/c1-37-19-7-12-28(22-37)25-14-16-26(17-15-25)32(38)36-30(18-13-23-8-4-3-5-9-23)29(33(39)40-2)21-24-10-6-11-27(20-24)31(34)35/h3-12,14-17,19-20,22,29-30H,13,18,21H2,1-2H3,(H3-,34,35,36,38)/p+1