(2S)-3-phenyl-N-(propan-2-yl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanamide

• ChemBase ID: 217071
• Molecular Formular: C30H36N2O6
• Molecular Mass: 520.61664
• Monoisotopic Mass: 520.25733688
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)NC(C)C)Cc2ccccc2)OC(CC1)(C)C
• Canonical SMILES: CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C30H36N2O6/c1-17(2)31-28(34)22(14-20-10-8-7-9-11-20)32-25(33)16-36-24-15-23-21(12-13-30(5,6)38-23)27-26(24)18(3)19(4)29(35)37-27/h7-11,15,17,22H,12-14,16H2,1-6H3,(H,31,34)(H,32,33)/t22-/m0/s1
• InChIKey: UKSVTDKGXLVCFD-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-N-(propan-2-yl)-2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanamide
• IUPAC Traditional name: (2S)-N-isopropyl-3-phenyl-2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]propanamide

Database IDs

• PubChem SID: 164272981
• PubChem CID: 16407205

CALCULATED PROPERTIES

• Acid pKa: 12.104737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.132478
• LogD (pH = 7.4): 4.1324706
• Log P: 4.132478
• Molar Refractivity: 143.969 cm^3
• Polarizability: 55.88965 Å^3
• Polar Surface Area: 102.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds