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-pentylbenzamide

• ChemBase ID: 203748
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCCC)cccc1
• Canonical SMILES: CCCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C26H28N4O3/c1-3-4-9-15-27-23(31)19-11-6-8-13-21(19)30-24(32)26(2)22-18(14-16-29(26)25(30)33)17-10-5-7-12-20(17)28-22/h5-8,10-13,28H,3-4,9,14-16H2,1-2H3,(H,27,31)/t26-/m0/s1
• InChIKey: LLLSPQAHOWNCIP-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-pentylbenzamide
• IUPAC Traditional name: 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-pentylbenzamide

Database IDs

• PubChem SID: 164259658
• PubChem CID: 16400908

CALCULATED PROPERTIES

• Acid pKa: 14.061042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.925721
• LogD (pH = 7.4): 3.925721
• Log P: 3.9257212
• Molar Refractivity: 126.4116 cm^3
• Polarizability: 49.14716 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds