4-[(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-(4-methylphenyl)benzamide

• ChemBase ID: 202633
• Molecular Formular: C28H24N4O3
• Molecular Mass: 464.51516
• Monoisotopic Mass: 464.18484065
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(cc3)C)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H24N4O3/c1-17-7-11-19(12-8-17)29-25(33)18-9-13-20(14-10-18)32-26(34)28(2)24-22(15-16-31(28)27(32)35)21-5-3-4-6-23(21)30-24/h3-14,30H,15-16H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: ZTHJRGKYVWRPKC-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(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-(4-methylphenyl)benzamide
• IUPAC Traditional name: 4-[(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-(4-methylphenyl)benzamide

Database IDs

• PubChem SID: 164258543
• PubChem CID: 16400269

CALCULATED PROPERTIES

• Acid pKa: 12.186225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.688243
• LogD (pH = 7.4): 4.688236
• Log P: 4.6882434
• Molar Refractivity: 134.5366 cm^3
• Polarizability: 51.48248 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds