3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-N-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}methyl)pyridine-2,3-dicarboxamide

• ChemBase ID: 221470
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: c1(C(=O)N[C@@H](Cc2ccccc2)CO)c(C(=O)NCC(=O)N[C@@H](Cc2ccccc2)CO)nccc1
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ncccc1C(=O)N[C@@H](Cc1ccccc1)CO
• InChI: InChI=1S/C27H30N4O5/c32-17-21(14-19-8-3-1-4-9-19)30-24(34)16-29-27(36)25-23(12-7-13-28-25)26(35)31-22(18-33)15-20-10-5-2-6-11-20/h1-13,21-22,32-33H,14-18H2,(H,29,36)(H,30,34)(H,31,35)/t21-,22-/m0/s1
• InChIKey: OAKTZLCMINLJKA-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-N-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}methyl)pyridine-2,3-dicarboxamide
• IUPAC Traditional name: 3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-N-({[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl}methyl)pyridine-2,3-dicarboxamide

Database IDs

• PubChem SID: 164277380
• PubChem CID: 29147423

CALCULATED PROPERTIES

• Acid pKa: 12.938202
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.95037055
• LogD (pH = 7.4): 0.95037085
• Log P: 0.950372
• Molar Refractivity: 134.943 cm^3
• Polarizability: 51.495358 Å^3
• Polar Surface Area: 140.65 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds