N-cyclohexyl-3-[(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: 203284
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NC3CCCCC3)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C(c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CCCCC1
• InChI: InChI=1S/C27H28N4O3/c1-27-23-21(20-12-5-6-13-22(20)29-23)14-15-30(27)26(34)31(25(27)33)19-11-7-8-17(16-19)24(32)28-18-9-3-2-4-10-18/h5-8,11-13,16,18,29H,2-4,9-10,14-15H2,1H3,(H,28,32)/t27-/m0/s1
• InChIKey: QAVQRPDRBBPHMF-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[(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-cyclohexyl-3-[(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: 164259194
• PubChem CID: 6571091

CALCULATED PROPERTIES

• Acid pKa: 14.465657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.956523
• LogD (pH = 7.4): 3.956524
• Log P: 3.956524
• Molar Refractivity: 128.9512 cm^3
• Polarizability: 50.257385 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