2-[(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]-N-(3-methylbutyl)benzamide

• ChemBase ID: 203938
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCC(C)C)cccc1
• Canonical SMILES: CC(CCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C26H28N4O3/c1-16(2)12-14-27-23(31)19-9-5-7-11-21(19)30-24(32)26(3)22-18(13-15-29(26)25(30)33)17-8-4-6-10-20(17)28-22/h4-11,16,28H,12-15H2,1-3H3,(H,27,31)/t26-/m0/s1
• InChIKey: IISCZHOLIIMKSM-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(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]-N-(3-methylbutyl)benzamide
• IUPAC Traditional name: 2-[(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]-N-(3-methylbutyl)benzamide

Database IDs

• PubChem SID: 164259848
• PubChem CID: 16401019

CALCULATED PROPERTIES

• Acid pKa: 14.060921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7681713
• LogD (pH = 7.4): 3.7681713
• Log P: 3.7681715
• Molar Refractivity: 126.3592 cm^3
• Polarizability: 49.14716 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds