methyl (2S)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 222142
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O5/c1-31-23(29)18(11-15-5-3-2-4-6-15)27-24(30)28-10-9-17-21(26-13-25-17)22(28)16-7-8-19-20(12-16)33-14-32-19/h2-8,12-13,18,22H,9-11,14H2,1H3,(H,25,26)(H,27,30)/t18-,22?/m0/s1
• InChIKey: BNRCGFXRASFFRO-HXBUSHRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164278052
• PubChem CID: 42648960

CALCULATED PROPERTIES

• Acid pKa: 12.105639
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5837848
• LogD (pH = 7.4): 2.1393173
• Log P: 2.159352
• Molar Refractivity: 118.0257 cm^3
• Polarizability: 45.93887 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds