(8S)-6-benzyl-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: 196300
• Molecular Formular: C29H27N3O2
• Molecular Mass: 449.54358
• Monoisotopic Mass: 449.21032712
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)Cc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H27N3O2/c33-27-19-31(18-21-11-5-2-6-12-21)29(34)26-17-23-22-13-7-8-14-24(22)30-28(23)25(32(26)27)16-15-20-9-3-1-4-10-20/h1-14,25-26,30H,15-19H2/t25?,26-/m0/s1
• InChIKey: KKIINULLBYYNGX-AMVUTOCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-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-benzyl-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: 164252210
• PubChem CID: 16398752

CALCULATED PROPERTIES

• Acid pKa: 15.280319
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4738097
• LogD (pH = 7.4): 4.4738097
• Log P: 4.4738097
• Molar Refractivity: 132.2833 cm^3
• Polarizability: 52.289597 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