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

• ChemBase ID: 196967
• Molecular Formular: C28H27F3N4O3
• Molecular Mass: 524.5341896
• Monoisotopic Mass: 524.2035254
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(C(F)(F)F)ccc4)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)Nc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C28H27F3N4O3/c29-28(30,31)21-8-4-9-22(14-21)32-26(37)23(13-18-6-2-1-3-7-18)33-27(38)34-15-19-12-20(17-34)24-10-5-11-25(36)35(24)16-19/h1-11,14,19-20,23H,12-13,15-17H2,(H,32,37)(H,33,38)/t19-,20+,23+/m1/s1
• InChIKey: ICHYPGHVBYHGGT-QTEQDKRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252877
• PubChem CID: 1750010

CALCULATED PROPERTIES

• Acid pKa: 12.909207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2354434
• LogD (pH = 7.4): 3.2354422
• Log P: 3.2354436
• Molar Refractivity: 139.5161 cm^3
• Polarizability: 50.673664 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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