(8S)-6-(3-methylbutyl)-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: 195941
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCC(C)C)c1c([nH]2)cccc1
• Canonical SMILES: CC(CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H31N3O2/c1-18(2)14-15-29-17-25(31)30-23(13-12-19-8-4-3-5-9-19)26-21(16-24(30)27(29)32)20-10-6-7-11-22(20)28-26/h3-11,18,23-24,28H,12-17H2,1-2H3/t23?,24-/m0/s1
• InChIKey: QACBVJDXXNQGGU-CGAIIQECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methylbutyl)-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-(3-methylbutyl)-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: 164251851
• PubChem CID: 16398688

CALCULATED PROPERTIES

• Acid pKa: 15.280336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.360255
• LogD (pH = 7.4): 4.360255
• Log P: 4.360255
• Molar Refractivity: 126.0929 cm^3
• Polarizability: 50.048748 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds