(8S)-6-(2-methylpropyl)-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197715
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CC(C)C)c1c([nH]2)cccc1
• Canonical SMILES: CC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H29N3O2/c1-17(2)15-28-16-24(30)29-22(13-12-18-8-4-3-5-9-18)25-20(14-23(29)26(28)31)19-10-6-7-11-21(19)27-25/h3-11,17,22-23,27H,12-16H2,1-2H3/t22?,23-/m0/s1
• InChIKey: HYUUFBMRSPQNOE-WCSIJFPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-methylpropyl)-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-(2-methylpropyl)-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253625
• PubChem CID: 16399024

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.99364
• LogD (pH = 7.4): 3.99364
• Log P: 3.99364
• Molar Refractivity: 121.4149 cm^3
• Polarizability: 48.203335 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds