N-cycloheptyl-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: 203074
• Molecular Formular: C28H30N4O3
• Molecular Mass: 470.5628
• Monoisotopic Mass: 470.23179084
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC2CCCCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC1CCCCCC1
• InChI: InChI=1S/C28H30N4O3/c1-28-24-20(19-12-6-8-14-22(19)30-24)16-17-31(28)27(35)32(26(28)34)23-15-9-7-13-21(23)25(33)29-18-10-4-2-3-5-11-18/h6-9,12-15,18,30H,2-5,10-11,16-17H2,1H3,(H,29,33)/t28-/m0/s1
• InChIKey: HHKZIIKEMAUQDY-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-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-cycloheptyl-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: 164258984
• PubChem CID: 6570981

CALCULATED PROPERTIES

• Acid pKa: 14.149547
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.401092
• LogD (pH = 7.4): 4.4010925
• Log P: 4.4010925
• Molar Refractivity: 133.5522 cm^3
• Polarizability: 52.102047 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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