(8S)-6-(4-phenylbutan-2-yl)-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: 195356
• Molecular Formular: C32H33N3O2
• Molecular Mass: 491.62332
• Monoisotopic Mass: 491.25727731
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C(CCc3ccccc3)C)C1CCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: CC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C32H33N3O2/c1-22(16-17-23-10-4-2-5-11-23)34-21-30(36)35-28(19-18-24-12-6-3-7-13-24)31-26(20-29(35)32(34)37)25-14-8-9-15-27(25)33-31/h2-15,22,28-29,33H,16-21H2,1H3/t22?,28?,29-/m0/s1
• InChIKey: FITVVARDQARDLR-AFNDOPKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(4-phenylbutan-2-yl)-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-(4-phenylbutan-2-yl)-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: 164251266
• PubChem CID: 16398563

CALCULATED PROPERTIES

• Acid pKa: 15.280325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.623615
• LogD (pH = 7.4): 5.623615
• Log P: 5.623615
• Molar Refractivity: 146.0581 cm^3
• Polarizability: 57.830013 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds