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

• ChemBase ID: 512014
• Molecular Formular: C29H38N4O5
• Molecular Mass: 522.63582
• Monoisotopic Mass: 522.28422034
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(O)(C)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C29H38N4O5/c1-19(16-29(2,3)36)31-22-15-23-24(32-27(34)21-12-14-38-18-21)25(28(35)37-4)33(26(23)30-17-22)13-8-11-20-9-6-5-7-10-20/h5-7,9-10,15,17,19,21,31,36H,8,11-14,16,18H2,1-4H3,(H,32,34)
• InChIKey: IQUVQXMMHPGVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247392
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.7927177
• LogD (pH = 7.4): 3.8028812
• Log P: 3.8030722
• Molar Refractivity: 149.3943 cm^3
• Polarizability: 56.550285 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 4.63
• LOG S: -7.3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 11