4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-(phenylformamido)butanamide

• ChemBase ID: 188779
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)c4ccccc4)CC(=O)N)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: NC(=O)CC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N4O4/c23-19(27)10-17(24-21(29)15-5-2-1-3-6-15)22(30)25-11-14-9-16(13-25)18-7-4-8-20(28)26(18)12-14/h1-8,14,16-17H,9-13H2,(H2,23,27)(H,24,29)
• InChIKey: VTRVVQLPWVGMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-(phenylformamido)butanamide
• IUPAC Traditional name: 4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-(phenylformamido)butanamide

Database IDs

• PubChem SID: 164244689
• PubChem CID: 16397186

CALCULATED PROPERTIES

• Acid pKa: 14.969019
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8010105
• LogD (pH = 7.4): -0.80101043
• Log P: -0.80101043
• Molar Refractivity: 112.3197 cm^3
• Polarizability: 41.787067 Å^3
• Polar Surface Area: 112.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds