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

• ChemBase ID: 196356
• Molecular Formular: C23H27FN4O3S
• Molecular Mass: 458.5488832
• Monoisotopic Mass: 458.17878996
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(F)ccc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cccc(c1)F)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27FN4O3S/c1-32-9-8-19(22(30)25-18-5-2-4-17(24)11-18)26-23(31)27-12-15-10-16(14-27)20-6-3-7-21(29)28(20)13-15/h2-7,11,15-16,19H,8-10,12-14H2,1H3,(H,25,30)(H,26,31)/t15-,16+,19+/m1/s1
• InChIKey: HTMXVOWNEBNPTR-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252266
• PubChem CID: 1800677

CALCULATED PROPERTIES

• Acid pKa: 12.846609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4953986
• LogD (pH = 7.4): 1.4953974
• Log P: 1.495399
• Molar Refractivity: 126.2285 cm^3
• Polarizability: 46.489746 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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