methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 519083
• Molecular Formular: C27H36N4O5
• Molecular Mass: 496.59854
• Monoisotopic Mass: 496.26857027
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CC(O)(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(O)(C)C)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H36N4O5/c1-18(16-27(2,3)34)29-20-15-21-23(30-22(32)12-11-19-9-7-6-8-10-19)24(26(33)36-5)31(13-14-35-4)25(21)28-17-20/h6-10,15,17-18,29,34H,11-14,16H2,1-5H3,(H,30,32)
• InChIKey: OLTBTSMSHFVYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374048
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4350777
• LogD (pH = 7.4): 3.4447877
• Log P: 3.4449575
• Molar Refractivity: 141.7964 cm^3
• Polarizability: 53.671406 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 4.09
• LOG S: -7.15
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 11