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4-[(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
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ChemBase ID:
200259
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Molecular Formular:
C26H28N4O3
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Molecular Mass:
444.52552
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Monoisotopic Mass:
444.21614078
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SMILES and InChIs
SMILES:
[C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCCC(C)C)cc2)CCc2c1[nH]c1c2cccc1)C
Canonical SMILES:
CC(CCNC(=O)c1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
InChI:
InChI=1S/C26H28N4O3/c1-16(2)12-14-27-23(31)17-8-10-18(11-9-17)30-24(32)26(3)22-20(13-15-29(26)25(30)33)19-6-4-5-7-21(19)28-22/h4-11,16,28H,12-15H2,1-3H3,(H,27,31)/t26-/m0/s1
InChIKey:
TUMJVXRHDKRCQT-SANMLTNESA-N
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Cite this record
CBID:200259 http://www.chembase.cn/molecule-200259.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(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
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IUPAC Traditional name
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4-[(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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.447152
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.768171
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LogD (pH = 7.4)
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3.7681715
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Log P
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3.7681715
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Molar Refractivity
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126.3592 cm3
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Polarizability
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49.144848 Å3
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Polar Surface Area
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85.51 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent