methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidanidylpyridin-1-ium-3-yl)thiophen-2-yl]carbonylamino]butanoate

Systemtic Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidanidylpyridin-1-ium-3-yl)thiophen-2-yl]carbonylamino]butanoate Openeye Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carbonyl]amino]butanoate CAS Name: 2-[(3-carbamimidoylphenyl)methyl]-3-[[[4-(1-oxido-3-pyridin-1-iumyl)-2-thiophenyl]-oxomethyl]amino]butanoic acid methyl ester IUPAC Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carbonyl]amino]butanoate Traditional Name: 2-(3-amidinobenzyl)-3-[[4-(1-oxidopyridin-1-ium-3-yl)thiophene-2-carbonyl]amino]butyric acid methyl ester Formula: C23H24N4O4S MolecularWeight: 452.52606

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC(=CS2)C3=C[N+](=CC=C3)[O-]

Isomeric SMILES

CC(C(CC1=CC=CC(=C1)C(=N)N)C(=O)OC)NC(=O)C2=CC(=CS2)C3=C[N+](=CC=C3)[O-]

InChI

InChI=1S/C23H24N4O4S/c1-14(19(23(29)31-2)10-15-5-3-6-16(9-15)21(24)25)26-22(28)20-11-18(13-32-20)17-7-4-8-27(30)12-17/h3-9,11-14,19H,10H2,1-2H3,(H3,24,25)(H,26,28)