2-[(15S)-10-methyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(3-methylbutyl)benzamide

• ChemBase ID: 212626
• Molecular Formular: C26H28N4O3
• Molecular Mass: 444.52552
• Monoisotopic Mass: 444.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCC(C)C)cccc1
• Canonical SMILES: CC(CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)C
• InChI: InChI=1S/C26H28N4O3/c1-15(2)12-13-27-24(31)18-9-5-7-11-21(18)30-25(32)22-14-19-17-8-4-6-10-20(17)28-23(19)16(3)29(22)26(30)33/h4-11,15-16,22,28H,12-14H2,1-3H3,(H,27,31)/t16?,22-/m0/s1
• InChIKey: LLEOAXWBLPFJTM-XLDIYJRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-methyl-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]-N-(3-methylbutyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-methyl-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]-N-(3-methylbutyl)benzamide

Database IDs

• PubChem SID: 164268536
• PubChem CID: 16404566

CALCULATED PROPERTIES

• Acid pKa: 12.918068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7519805
• LogD (pH = 7.4): 3.7519794
• Log P: 3.7519805
• Molar Refractivity: 126.0647 cm^3
• Polarizability: 49.148407 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