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

• ChemBase ID: 197197
• Molecular Formular: C24H27F3N4O4
• Molecular Mass: 492.4907896
• Monoisotopic Mass: 492.19844002
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(OC(F)(F)F)cc4)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccc(cc1)OC(F)(F)F)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H27F3N4O4/c1-14(2)21(22(33)28-17-6-8-18(9-7-17)35-24(25,26)27)29-23(34)30-11-15-10-16(13-30)19-4-3-5-20(32)31(19)12-15/h3-9,14-16,21H,10-13H2,1-2H3,(H,28,33)(H,29,34)/t15-,16+,21+/m1/s1
• InChIKey: RKIAKJHEHLEGBC-XFQAVAEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253107
• PubChem CID: 1750612

CALCULATED PROPERTIES

• Acid pKa: 13.424032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0198748
• LogD (pH = 7.4): 3.019875
• Log P: 3.0198755
• Molar Refractivity: 120.9893 cm^3
• Polarizability: 45.59432 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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