(2S)-N-(3,4-difluorophenyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide

• ChemBase ID: 195465
• Molecular Formular: C21H22F2N4O3
• Molecular Mass: 416.4211864
• Monoisotopic Mass: 416.16599702
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(c(cc4)F)F)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: C[C@@H](C(=O)Nc1ccc(c(c1)F)F)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22F2N4O3/c1-12(20(29)25-15-5-6-16(22)17(23)8-15)24-21(30)26-9-13-7-14(11-26)18-3-2-4-19(28)27(18)10-13/h2-6,8,12-14H,7,9-11H2,1H3,(H,24,30)(H,25,29)/t12-,13?,14?/m0/s1
• InChIKey: MDHMFQLJCYZIRM-HSBZDZAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3,4-difluorophenyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanamide
• IUPAC Traditional name: (2S)-N-(3,4-difluorophenyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanamide

Database IDs

• PubChem SID: 164251375
• PubChem CID: 5571335

CALCULATED PROPERTIES

• Acid pKa: 12.938865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98667234
• LogD (pH = 7.4): 0.9866713
• Log P: 0.9866725
• Molar Refractivity: 109.3562 cm^3
• Polarizability: 39.50974 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds