(2S)-4-(methylsulfanyl)-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: 198154
• Molecular Formular: C24H27F3N4O4S
• Molecular Mass: 524.5557896
• Monoisotopic Mass: 524.17051102
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(OC(F)(F)F)cc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)OC(F)(F)F)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H27F3N4O4S/c1-36-10-9-19(22(33)28-17-5-7-18(8-6-17)35-24(25,26)27)29-23(34)30-12-15-11-16(14-30)20-3-2-4-21(32)31(20)13-15/h2-8,15-16,19H,9-14H2,1H3,(H,28,33)(H,29,34)/t15-,16+,19+/m1/s1
• InChIKey: LOTPLMLZCOMDJV-GJYPPUQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-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)-4-(methylsulfanyl)-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: 164254064
• PubChem CID: 1752567

CALCULATED PROPERTIES

• Acid pKa: 13.431788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7838082
• LogD (pH = 7.4): 2.7838082
• Log P: 2.7838087
• Molar Refractivity: 129.0824 cm^3
• Polarizability: 48.65497 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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