N-cyclohexyl-2-[(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: 211082
• 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)c1c(C(=O)NC2CCCCC2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC1CCCCC1
• InChI: InChI=1S/C33H32N4O3/c1-20-15-17-21(18-16-20)30-29-25(23-11-5-7-13-26(23)35-29)19-28-32(39)37(33(40)36(28)30)27-14-8-6-12-24(27)31(38)34-22-9-3-2-4-10-22/h5-8,11-18,22,28,30,35H,2-4,9-10,19H2,1H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: PZGZPENNFOXZOC-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-[(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-2-[(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: 164266992
• PubChem CID: 16403648

CALCULATED PROPERTIES

• Acid pKa: 12.898929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.8214192
• LogD (pH = 7.4): 5.8214183
• Log P: 5.8214197
• Molar Refractivity: 153.5619 cm^3
• Polarizability: 59.783543 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