(2S)-N-cyclohexyl-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]propanamide

• ChemBase ID: 203157
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CCCCC1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NC1CCCCC1
• InChI: InChI=1S/C23H28N4O3/c1-14(20(28)24-15-8-4-3-5-9-15)27-21(29)23(2)19-17(12-13-26(23)22(27)30)16-10-6-7-11-18(16)25-19/h6-7,10-11,14-15,25H,3-5,8-9,12-13H2,1-2H3,(H,24,28)/t14-,23-/m0/s1
• InChIKey: CJLYTLDVDQOMLK-PSLXWICFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-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]propanamide
• IUPAC Traditional name: (2S)-N-cyclohexyl-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]propanamide

Database IDs

• PubChem SID: 164259067
• PubChem CID: 7091367

CALCULATED PROPERTIES

• Acid pKa: 14.821534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.68773
• LogD (pH = 7.4): 2.68773
• Log P: 2.68773
• Molar Refractivity: 112.4959 cm^3
• Polarizability: 44.58539 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