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

• ChemBase ID: 221795
• Molecular Formular: C21H26N4O6
• Molecular Mass: 430.45434
• Monoisotopic Mass: 430.18523457
• SMILES: N1(C(=O)N[C@H](C(=O)OC)CCC(=O)OC)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)NC(=O)N1CCc2c(C1c1ccc(cc1)OC)[nH]cn2
• InChI: InChI=1S/C21H26N4O6/c1-29-14-6-4-13(5-7-14)19-18-15(22-12-23-18)10-11-25(19)21(28)24-16(20(27)31-3)8-9-17(26)30-2/h4-7,12,16,19H,8-11H2,1-3H3,(H,22,23)(H,24,28)/t16-,19?/m0/s1
• InChIKey: ZUWJYCHFZLPDJI-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277705
• PubChem CID: 42648902

CALCULATED PROPERTIES

• Acid pKa: 12.1146555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06070989
• LogD (pH = 7.4): 0.49482906
• Log P: 0.5148644
• Molar Refractivity: 109.6625 cm^3
• Polarizability: 42.752934 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