1,5-dimethyl (2S)-2-{[4-(2-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}pentanedioate

• ChemBase ID: 221807
• Molecular Formular: C21H26N4O6
• Molecular Mass: 430.45434
• Monoisotopic Mass: 430.18523457
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1c(OC)cccc1)C(=O)N[C@H](C(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccccc1OC)[nH]cn2
• InChI: InChI=1S/C21H26N4O6/c1-29-16-7-5-4-6-13(16)19-18-14(22-12-23-18)10-11-25(19)21(28)24-15(20(27)31-3)8-9-17(26)30-2/h4-7,12,15,19H,8-11H2,1-3H3,(H,22,23)(H,24,28)/t15-,19?/m0/s1
• InChIKey: RGJMHCAKKBGZKJ-FUKCDUGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277717
• PubChem CID: 42648904

CALCULATED PROPERTIES

• Acid pKa: 12.112516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.060270377
• LogD (pH = 7.4): 0.4948656
• Log P: 0.5148644
• Molar Refractivity: 109.6625 cm^3
• Polarizability: 42.753204 Å^3
• Polar Surface Area: 122.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds