(2S)-3-phenyl-N-(propan-2-yl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanamide

• ChemBase ID: 218876
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)NC(C)C)Cc1ccccc1)C)c(co3)C)C
• Canonical SMILES: CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C28H30N2O5/c1-15(2)29-27(32)21(12-19-9-7-6-8-10-19)30-23(31)13-20-18(5)25-22(35-28(20)33)11-16(3)24-17(4)14-34-26(24)25/h6-11,14-15,21H,12-13H2,1-5H3,(H,29,32)(H,30,31)/t21-/m0/s1
• InChIKey: BIDKGVKJGIQBFM-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-N-(propan-2-yl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanamide
• IUPAC Traditional name: (2S)-N-isopropyl-3-phenyl-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanamide

Database IDs

• PubChem SID: 164274786
• PubChem CID: 16408819

CALCULATED PROPERTIES

• Acid pKa: 12.411536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0985217
• LogD (pH = 7.4): 4.098518
• Log P: 4.0985217
• Molar Refractivity: 133.1803 cm^3
• Polarizability: 52.186607 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds