N-butyl-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]benzamide

• ChemBase ID: 213236
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCCC)cccc1
• Canonical SMILES: CCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C25H26N4O3/c1-3-4-13-26-23(30)17-10-6-8-12-20(17)29-24(31)21-14-18-16-9-5-7-11-19(16)27-22(18)15(2)28(21)25(29)32/h5-12,15,21,27H,3-4,13-14H2,1-2H3,(H,26,30)/t15?,21-/m0/s1
• InChIKey: GFTFTGYDHODKAX-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-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]benzamide
• IUPAC Traditional name: N-butyl-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]benzamide

Database IDs

• PubChem SID: 164269146
• PubChem CID: 16404940

CALCULATED PROPERTIES

• Acid pKa: 12.9180765
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4649613
• LogD (pH = 7.4): 3.4649603
• Log P: 3.4649615
• Molar Refractivity: 121.5161 cm^3
• Polarizability: 47.306194 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds