N-(4-butylphenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 203388
• Molecular Formular: C31H30N4O3
• Molecular Mass: 506.5949
• Monoisotopic Mass: 506.23179084
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(cc3)CCCC)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C31H30N4O3/c1-3-4-7-20-10-14-22(15-11-20)32-28(36)21-12-16-23(17-13-21)35-29(37)31(2)27-25(18-19-34(31)30(35)38)24-8-5-6-9-26(24)33-27/h5-6,8-17,33H,3-4,7,18-19H2,1-2H3,(H,32,36)/t31-/m0/s1
• InChIKey: ZJRXFWSPGTWYBK-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-(4-butylphenyl)-4-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164259298
• PubChem CID: 16400714

CALCULATED PROPERTIES

• Acid pKa: 12.151254
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.0219493
• LogD (pH = 7.4): 6.0219417
• Log P: 6.0219493
• Molar Refractivity: 148.3396 cm^3
• Polarizability: 57.012806 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds