N-cyclohexyl-4-[(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: 199227
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NC3CCCCC3)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CCCCC1
• InChI: InChI=1S/C27H28N4O3/c1-27-23-21(20-9-5-6-10-22(20)29-23)15-16-30(27)26(34)31(25(27)33)19-13-11-17(12-14-19)24(32)28-18-7-3-2-4-8-18/h5-6,9-14,18,29H,2-4,7-8,15-16H2,1H3,(H,28,32)/t27-/m0/s1
• InChIKey: JLUYMCKNRPDSGV-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-[(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-4-[(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: 164255137
• PubChem CID: 6568947

CALCULATED PROPERTIES

• Acid pKa: 14.513807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9565227
• LogD (pH = 7.4): 3.956524
• Log P: 3.956524
• Molar Refractivity: 128.9512 cm^3
• Polarizability: 50.25745 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