acetic acid ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate

• ChemBase ID: 294867
• Molecular Formular: C29H33N7O5
• Molecular Mass: 559.61622
• Monoisotopic Mass: 559.25431719
• SMILES: O=C(OCC)CCN(c1ncccc1)C(=O)c1ccc2n(C)c(CNc3ccc(C(=N)N)cc3)nc2c1.CC(=O)O
• Canonical SMILES: CC(=O)O.CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)c1ccccn1
• InChI: InChI=1S/C27H29N7O3.C2H4O2/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29;1-2(3)4/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29);1H3,(H,3,4)
• InChIKey: UXDXRAAWSDVHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
• IUPAC Traditional name: acetic acid ethyl 3-[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1,3-benzodiazol-5-yl)-N-(pyridin-2-yl)formamido]propanoate
• Synonyms: Ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate acetate

Database IDs

• CAS Number: 1188263-64-0
• PubChem SID: 180680398
• PubChem CID: 66510760

CALCULATED PROPERTIES

• Acid pKa: 18.158268
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.20021173
• LogD (pH = 7.4): -0.19022527
• Log P: 2.2245002
• Molar Refractivity: 152.7788 cm^3
• Polarizability: 54.358715 Å^3
• Polar Surface Area: 139.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%