(2S,3S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)-N-(pyridin-2-ylmethyl)pentanamide

• ChemBase ID: 221188
• Molecular Formular: C32H34N4O6
• Molecular Mass: 570.63556
• Monoisotopic Mass: 570.24783483
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)NCc1ncccc1)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NCc1ccccn1)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C32H34N4O6/c1-4-20(2)30(32(40)35-17-23-12-8-9-15-33-23)36-27(37)18-34-28(38)19-41-26-14-13-24-25(22-10-6-5-7-11-22)16-29(39)42-31(24)21(26)3/h5-16,20,30H,4,17-19H2,1-3H3,(H,34,38)(H,35,40)(H,36,37)/t20-,30-/m0/s1
• InChIKey: IWRXYTRFQLOPGG-WRGVRERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)-N-(pyridin-2-ylmethyl)pentanamide
• IUPAC Traditional name: (2S,3S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}acetamido)-N-(pyridin-2-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164277098
• PubChem CID: 42648742

CALCULATED PROPERTIES

• Acid pKa: 11.711228
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7275774
• LogD (pH = 7.4): 2.745309
• Log P: 2.7455592
• Molar Refractivity: 165.0402 cm^3
• Polarizability: 60.318836 Å^3
• Polar Surface Area: 135.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds