(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}-3-phenylpropanamide

• ChemBase ID: 198237
• Molecular Formular: C27H26F2N4O3
• Molecular Mass: 492.5171464
• Monoisotopic Mass: 492.19729715
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(c(cc4)F)F)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)Nc1ccc(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C27H26F2N4O3/c28-21-10-9-20(13-22(21)29)30-26(35)23(12-17-5-2-1-3-6-17)31-27(36)32-14-18-11-19(16-32)24-7-4-8-25(34)33(24)15-18/h1-10,13,18-19,23H,11-12,14-16H2,(H,30,35)(H,31,36)/t18-,19+,23+/m1/s1
• InChIKey: FMCGJXRTDIOWFL-MSYCTHLASA-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}-3-phenylpropanamide
• 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]-3-phenylpropanamide

Database IDs

• PubChem SID: 164254147
• PubChem CID: 1752748

CALCULATED PROPERTIES

• Acid pKa: 12.931207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6429987
• LogD (pH = 7.4): 2.6429977
• Log P: 2.642999
• Molar Refractivity: 133.9752 cm^3
• Polarizability: 49.013 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