N-hexyl-2-[(15S)-10-(2-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: 216089
• Molecular Formular: C33H34N4O3
• Molecular Mass: 534.64806
• Monoisotopic Mass: 534.26309097
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCCCC)cccc1
• Canonical SMILES: CCCCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H34N4O3/c1-3-4-5-12-19-34-31(38)24-16-9-11-18-27(24)37-32(39)28-20-25-23-15-8-10-17-26(23)35-29(25)30(36(28)33(37)40)22-14-7-6-13-21(22)2/h6-11,13-18,28,30,35H,3-5,12,19-20H2,1-2H3,(H,34,38)/t28-,30?/m0/s1
• InChIKey: AMWJRXQAXSFKFN-MBCWZBCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-2-[(15S)-10-(2-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-hexyl-2-[(15S)-10-(2-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: 164271999
• PubChem CID: 16406543

CALCULATED PROPERTIES

• Acid pKa: 12.893455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.235185
• LogD (pH = 7.4): 6.235184
• Log P: 6.2351856
• Molar Refractivity: 155.6233 cm^3
• Polarizability: 60.51691 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds