N-cyclooctyl-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]benzamide

• ChemBase ID: 203882
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC2CCCCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CCCCCCC1
• InChI: InChI=1S/C29H32N4O3/c1-29-25-21(20-13-7-9-15-23(20)31-25)17-18-32(29)28(36)33(27(29)35)24-16-10-8-14-22(24)26(34)30-19-11-5-3-2-4-6-12-19/h7-10,13-16,19,31H,2-6,11-12,17-18H2,1H3,(H,30,34)/t29-/m0/s1
• InChIKey: HQMJJIMNNMICBS-LJAQVGFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclooctyl-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]benzamide
• IUPAC Traditional name: N-cyclooctyl-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]benzamide

Database IDs

• PubChem SID: 164259792
• PubChem CID: 6571468

CALCULATED PROPERTIES

• Acid pKa: 14.149547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8456607
• LogD (pH = 7.4): 4.845661
• Log P: 4.845661
• Molar Refractivity: 138.1532 cm^3
• Polarizability: 53.94463 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