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

• ChemBase ID: 205572
• Molecular Formular: C31H31N3O2
• Molecular Mass: 477.59674
• Monoisotopic Mass: 477.24162725
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O2/c35-29-21-33(19-9-14-22-10-3-1-4-11-22)31(36)28-20-25-24-15-7-8-16-26(24)32-30(25)27(34(28)29)18-17-23-12-5-2-6-13-23/h1-8,10-13,15-16,27-28,32H,9,14,17-21H2/t27?,28-/m0/s1
• InChIKey: YUEXTWAMQOBLTA-CPRJBALCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-phenylethyl)-6-(3-phenylpropyl)-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)-2-(2-phenylethyl)-6-(3-phenylpropyl)-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: 164261482
• PubChem CID: 16401407

CALCULATED PROPERTIES

• Acid pKa: 15.280336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.20704
• LogD (pH = 7.4): 5.20704
• Log P: 5.20704
• Molar Refractivity: 141.6393 cm^3
• Polarizability: 55.983917 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds