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

• ChemBase ID: 221772
• Molecular Formular: C22H30N4O5
• Molecular Mass: 430.4974
• Monoisotopic Mass: 430.22162008
• SMILES: C1(N(C(=O)N[C@H](C(=O)OC)[C@@H](CC)C)CCc2c1[nH]cn2)c1c(ccc(c1)OC)OC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1cc(OC)ccc1OC)[nH]cn2)C
• InChI: InChI=1S/C22H30N4O5/c1-6-13(2)18(21(27)31-5)25-22(28)26-10-9-16-19(24-12-23-16)20(26)15-11-14(29-3)7-8-17(15)30-4/h7-8,11-13,18,20H,6,9-10H2,1-5H3,(H,23,24)(H,25,28)/t13-,18+,20?/m1/s1
• InChIKey: YQDYWYLIQHDLLL-BPAMGIGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277682
• PubChem CID: 42648895

CALCULATED PROPERTIES

• Acid pKa: 12.1084175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3213861
• LogD (pH = 7.4): 1.8765154
• Log P: 1.8965136
• Molar Refractivity: 114.1628 cm^3
• Polarizability: 44.450005 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds