(2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}butanamide

• ChemBase ID: 209307
• Molecular Formular: C27H27F3N4O3
• Molecular Mass: 512.5234896
• Monoisotopic Mass: 512.2035254
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1cc(C(F)(F)F)ccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C27H27F3N4O3/c1-15(2)21(23(35)31-14-16-7-6-8-17(13-16)27(28,29)30)34-24(36)26(3)22-19(11-12-33(26)25(34)37)18-9-4-5-10-20(18)32-22/h4-10,13,15,21,32H,11-12,14H2,1-3H3,(H,31,35)/t21-,26-/m0/s1
• InChIKey: ACSXVGMPRROKDL-LVXARBLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}butanamide
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}butanamide

Database IDs

• PubChem SID: 164265217
• PubChem CID: 16402711

CALCULATED PROPERTIES

• Acid pKa: 13.81821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3782763
• LogD (pH = 7.4): 4.3782763
• Log P: 4.3782763
• Molar Refractivity: 131.0636 cm^3
• Polarizability: 50.38045 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds