N-cyclohexyl-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase ID: 211068
• Molecular Formular: C33H32N4O3
• Molecular Mass: 532.63218
• Monoisotopic Mass: 532.2474409
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NC2CCCCC2)cc1
• Canonical SMILES: Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C33H32N4O3/c1-20-11-13-21(14-12-20)30-29-26(25-9-5-6-10-27(25)35-29)19-28-32(39)36(33(40)37(28)30)24-17-15-22(16-18-24)31(38)34-23-7-3-2-4-8-23/h5-6,9-18,23,28,30,35H,2-4,7-8,19H2,1H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: FIAGIKDFRVEGGC-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC Traditional name: N-cyclohexyl-4-[(15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

Database IDs

• PubChem SID: 164266978
• PubChem CID: 16403642

CALCULATED PROPERTIES

• Acid pKa: 12.918118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.8214183
• LogD (pH = 7.4): 5.8214183
• Log P: 5.8214197
• Molar Refractivity: 153.5619 cm^3
• Polarizability: 59.78121 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds