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

• ChemBase ID: 196803
• Molecular Formular: C33H35N3O2
• Molecular Mass: 505.6499
• Monoisotopic Mass: 505.27292738
• SMILES: N12[C@H](C(=O)N(CC1=O)C(CCc1ccccc1)C)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• Canonical SMILES: CC(c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C(CCc1ccccc1)C)C
• InChI: InChI=1S/C33H35N3O2/c1-21(2)24-15-17-25(18-16-24)32-31-27(26-11-7-8-12-28(26)34-31)19-29-33(38)35(20-30(37)36(29)32)22(3)13-14-23-9-5-4-6-10-23/h4-12,15-18,21-22,29,32,34H,13-14,19-20H2,1-3H3/t22?,29-,32?/m0/s1
• InChIKey: BEPSEXSTVMCPKR-QMODBEDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(4-phenylbutan-2-yl)-2-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-6-(4-phenylbutan-2-yl)-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: 164252713
• PubChem CID: 16398856

CALCULATED PROPERTIES

• Acid pKa: 15.169937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.135394
• LogD (pH = 7.4): 6.135394
• Log P: 6.135394
• Molar Refractivity: 150.8929 cm^3
• Polarizability: 59.59023 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds