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164256169 molecular structure
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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

ChemBase ID: 200259
Molecular Formular: C26H28N4O3
Molecular Mass: 444.52552
Monoisotopic Mass: 444.21614078
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

Cite this record

CBID:200259 http://www.chembase.cn/molecule-200259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
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
PubChem SID
164256169
PubChem CID
16399597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.447152  H Acceptors
H Donor LogD (pH = 5.5) 3.768171 
LogD (pH = 7.4) 3.7681715  Log P 3.7681715 
Molar Refractivity 126.3592 cm3 Polarizability 49.144848 Å3
Polar Surface Area 85.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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