N-cyclohexyl-2-[(2S)-12-methoxy-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: 202357
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NC2CCCCC2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H30N4O4/c1-28-24-19(21-16-18(36-2)12-13-22(21)30-24)14-15-31(28)27(35)32(26(28)34)23-11-7-6-10-20(23)25(33)29-17-8-4-3-5-9-17/h6-7,10-13,16-17,30H,3-5,8-9,14-15H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: CWQVYRNTPLPQPA-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-[(2S)-12-methoxy-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-cyclohexyl-2-[(2S)-12-methoxy-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: 164258267
• PubChem CID: 6570462

CALCULATED PROPERTIES

• Acid pKa: 14.183048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7988522
• LogD (pH = 7.4): 3.7988527
• Log P: 3.7988527
• Molar Refractivity: 135.4144 cm^3
• Polarizability: 52.777878 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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