methyl (2S)-2-{[4-(2,5-dimethoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 221906
• Molecular Formular: C21H28N4O5
• Molecular Mass: 416.47082
• Monoisotopic Mass: 416.20597002
• SMILES: C1(N(C(=O)N[C@H](C(=O)OC)C(C)C)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1c1cc(OC)ccc1OC)[nH]cn2
• InChI: InChI=1S/C21H28N4O5/c1-12(2)17(20(26)30-5)24-21(27)25-9-8-15-18(23-11-22-15)19(25)14-10-13(28-3)6-7-16(14)29-4/h6-7,10-12,17,19H,8-9H2,1-5H3,(H,22,23)(H,24,27)/t17-,19?/m0/s1
• InChIKey: OURKBYWXMCAJLX-KKFHFHRHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277816
• PubChem CID: 42648923

CALCULATED PROPERTIES

• Acid pKa: 12.107872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8768174
• LogD (pH = 7.4): 1.4319468
• Log P: 1.451945
• Molar Refractivity: 109.5618 cm^3
• Polarizability: 42.616817 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds