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-octylbenzamide

• ChemBase ID: 202939
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCCCCCC)cccc1
• Canonical SMILES: CCCCCCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C29H34N4O3/c1-3-4-5-6-7-12-18-30-26(34)22-14-9-11-16-24(22)33-27(35)29(2)25-21(17-19-32(29)28(33)36)20-13-8-10-15-23(20)31-25/h8-11,13-16,31H,3-7,12,17-19H2,1-2H3,(H,30,34)/t29-/m0/s1
• InChIKey: WAKFJZUUTHQIII-LJAQVGFWSA-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-octylbenzamide
• 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-octylbenzamide

Database IDs

• PubChem SID: 164258849
• PubChem CID: 16400448

CALCULATED PROPERTIES

• Acid pKa: 14.061042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.259427
• LogD (pH = 7.4): 5.259427
• Log P: 5.259427
• Molar Refractivity: 140.2146 cm^3
• Polarizability: 54.675575 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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