3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid

Systemtic Name: 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid Openeye Name: 3-[[butanoyl-[(1-ethanimidoyl-4-piperidyl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid CAS Name: 3-(3-carbamimidoylphenyl)-5-[[[1-(1-iminoethyl)-4-piperidinyl]methyl-(1-oxobutyl)amino]methyl]benzoic acid IUPAC Name: 3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid Traditional Name: 3-[[(1-acetimidoyl-4-piperidyl)methyl-butyryl-amino]methyl]-5-(3-amidinophenyl)benzoic acid Formula: C27H35N5O3 MolecularWeight: 477.5985

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N(CC1CCN(CC1)C(=N)C)CC2=CC(=CC(=C2)C(=O)O)C3=CC(=CC=C3)C(=N)N

Isomeric SMILES

CCCC(=O)N(CC1CCN(CC1)C(=N)C)CC2=CC(=CC(=C2)C(=O)O)C3=CC(=CC=C3)C(=N)N

InChI

InChI=1S/C27H35N5O3/c1-3-5-25(33)32(16-19-8-10-31(11-9-19)18(2)28)17-20-12-23(15-24(13-20)27(34)35)21-6-4-7-22(14-21)26(29)30/h4,6-7,12-15,19,28H,3,5,8-11,16-17H2,1-2H3,(H3,29,30)(H,34,35)