6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-phenylbutan-2-yl)-14-oxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxamide

• ChemBase ID: 217349
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: N12C(=O)[C@@H]3[C@]4([C@@H]1[C@@H](C(=O)C[C@@H]2c1occc1)C)O[C@H]([C@H]3C(=O)N[C@@H](CCc1ccccc1)C)C=C4
• Canonical SMILES: C[C@@H](NC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N1[C@H]3[C@H](C)C(=O)C[C@@H]1c1ccco1)O2)CCc1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-16(10-11-18-7-4-3-5-8-18)29-26(32)23-22-12-13-28(35-22)24(23)27(33)30-19(21-9-6-14-34-21)15-20(31)17(2)25(28)30/h3-9,12-14,16-17,19,22-25H,10-11,15H2,1-2H3,(H,29,32)/t16-,17-,19-,22+,23-,24-,25+,28-/m1/s1
• InChIKey: SEYVRDQQSZQTJM-PVAVQTOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-phenylbutan-2-yl)-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide
• IUPAC Traditional name: 6-(furan-2-yl)-3-methyl-4,8-dioxo-N-(4-phenylbutan-2-yl)-14-oxa-7-azatetracyclo[9.2.1.0^1,^9.0^2,^7]tetradec-12-ene-10-carboxamide

Database IDs

• PubChem SID: 164273259
• PubChem CID: 71753268

CALCULATED PROPERTIES

• Acid pKa: 15.118627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8767438
• LogD (pH = 7.4): 2.876744
• Log P: 2.876744
• Molar Refractivity: 128.4516 cm^3
• Polarizability: 49.978573 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds