3-[(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: 202903
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCC(C)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(CCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C26H28N4O3/c1-16(2)11-13-27-23(31)17-7-6-8-18(15-17)30-24(32)26(3)22-20(12-14-29(26)25(30)33)19-9-4-5-10-21(19)28-22/h4-10,15-16,28H,11-14H2,1-3H3,(H,27,31)/t26-/m0/s1
• InChIKey: AMEHVJPVKBSDAO-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(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: 3-[(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: 164258813
• PubChem CID: 16400426

CALCULATED PROPERTIES

• Acid pKa: 14.395388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.768171
• LogD (pH = 7.4): 3.7681715
• Log P: 3.7681715
• Molar Refractivity: 126.3592 cm^3
• Polarizability: 49.144783 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