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

• ChemBase ID: 197803
• Molecular Formular: C27H27FN4O3
• Molecular Mass: 474.5266832
• Monoisotopic Mass: 474.20671896
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(F)ccc4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1cccc(c1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C27H27FN4O3/c28-21-8-4-9-22(14-21)29-26(34)23(13-18-6-2-1-3-7-18)30-27(35)31-15-19-12-20(17-31)24-10-5-11-25(33)32(24)16-19/h1-11,14,19-20,23H,12-13,15-17H2,(H,29,34)(H,30,35)/t19-,20+,23+/m1/s1
• InChIKey: CSPVNYVYRVFENR-QTEQDKRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253713
• PubChem CID: 1751922

CALCULATED PROPERTIES

• Acid pKa: 12.818559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5002968
• LogD (pH = 7.4): 2.5002954
• Log P: 2.500297
• Molar Refractivity: 133.7588 cm^3
• Polarizability: 49.303604 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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