N-(butan-2-yl)-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]benzamide

• ChemBase ID: 203858
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NC(CC)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C25H26N4O3/c1-4-15(2)26-22(30)16-8-7-9-17(14-16)29-23(31)25(3)21-19(12-13-28(25)24(29)32)18-10-5-6-11-20(18)27-21/h5-11,14-15,27H,4,12-13H2,1-3H3,(H,26,30)/t15?,25-/m0/s1
• InChIKey: FVCDBYPBZKFMLK-RZNFBWOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-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]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-(sec-butyl)benzamide

Database IDs

• PubChem SID: 164259768
• PubChem CID: 16400973

CALCULATED PROPERTIES

• Acid pKa: 14.468472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4531581
• LogD (pH = 7.4): 3.4531586
• Log P: 3.4531589
• Molar Refractivity: 121.6284 cm^3
• Polarizability: 47.302547 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds