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-pentylbenzamide

• ChemBase ID: 200692
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCCCCC)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CCCCCNC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C26H28N4O3/c1-3-4-7-15-27-23(31)17-10-12-18(13-11-17)30-24(32)26(2)22-20(14-16-29(26)25(30)33)19-8-5-6-9-21(19)28-22/h5-6,8-13,28H,3-4,7,14-16H2,1-2H3,(H,27,31)/t26-/m0/s1
• InChIKey: TWLZZJQRZQKGOQ-SANMLTNESA-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-pentylbenzamide
• 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-pentylbenzamide

Database IDs

• PubChem SID: 164256602
• PubChem CID: 16399692

CALCULATED PROPERTIES

• Acid pKa: 14.447251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9257207
• LogD (pH = 7.4): 3.925721
• Log P: 3.9257212
• Molar Refractivity: 126.4116 cm^3
• Polarizability: 49.144848 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds