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

• ChemBase ID: 221516
• Molecular Formular: C21H26N4O5
• Molecular Mass: 414.45494
• Monoisotopic Mass: 414.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CC(C)C)C(c2c(nc[nH]2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc3c(c1)OCO3)[nH]cn2)CC(C)C
• InChI: InChI=1S/C21H26N4O5/c1-12(2)8-15(20(26)28-3)24-21(27)25-7-6-14-18(23-10-22-14)19(25)13-4-5-16-17(9-13)30-11-29-16/h4-5,9-10,12,15,19H,6-8,11H2,1-3H3,(H,22,23)(H,24,27)/t15-,19?/m0/s1
• InChIKey: FHIWAZQJPMPGNS-FUKCDUGKSA-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}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-[4-(2H-1,3-benzodioxol-5-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-4-methylpentanoate

Database IDs

• PubChem SID: 164277426
• PubChem CID: 42648827

CALCULATED PROPERTIES

• Acid pKa: 12.114206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1815686
• LogD (pH = 7.4): 1.7371012
• Log P: 1.7571359
• Molar Refractivity: 107.0803 cm^3
• Polarizability: 41.89983 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