N-(4-butoxyphenyl)-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: 203856
• Molecular Formular: C31H30N4O4
• Molecular Mass: 522.5943
• Monoisotopic Mass: 522.22670546
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3ccc(cc3)OCCCC)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C31H30N4O4/c1-3-4-19-39-23-15-11-21(12-16-23)32-28(36)20-9-13-22(14-10-20)35-29(37)31(2)27-25(17-18-34(31)30(35)38)24-7-5-6-8-26(24)33-27/h5-16,33H,3-4,17-19H2,1-2H3,(H,32,36)/t31-/m0/s1
• InChIKey: VKAYQYCSIYIFCP-HKBQPEDESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-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-butoxyphenyl)-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: 164259766
• PubChem CID: 16400971

CALCULATED PROPERTIES

• Acid pKa: 11.806739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.341049
• LogD (pH = 7.4): 5.3410335
• Log P: 5.3410497
• Molar Refractivity: 149.8322 cm^3
• Polarizability: 57.756794 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds