(2R)-3-methyl-N-(propan-2-yl)-2-[2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]butanamide

• ChemBase ID: 216279
• Molecular Formular: C27H35N3O6
• Molecular Mass: 497.5833
• Monoisotopic Mass: 497.25258586
• SMILES: c1(c2c3oc(c(c3c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@@H](C(=O)NC(C)C)C(C)C)C)C)C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)NC(C)C)C(C)C)CNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C27H35N3O6/c1-12(2)24(26(33)29-13(3)4)30-21(32)11-28-20(31)10-18-16(7)23-19(36-27(18)34)9-14(5)22-15(6)17(8)35-25(22)23/h9,12-13,24H,10-11H2,1-8H3,(H,28,31)(H,29,33)(H,30,32)/t24-/m1/s1
• InChIKey: ZQAZFMMFIRDLIC-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-N-(propan-2-yl)-2-[2-(2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]butanamide
• IUPAC Traditional name: (2R)-N-isopropyl-3-methyl-2-[2-(2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetamido]butanamide

Database IDs

• PubChem SID: 164272189
• PubChem CID: 16406677

CALCULATED PROPERTIES

• Acid pKa: 12.106016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4239683
• LogD (pH = 7.4): 2.423961
• Log P: 2.4239686
• Molar Refractivity: 135.5101 cm^3
• Polarizability: 52.94996 Å^3
• Polar Surface Area: 126.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds