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164265959 molecular structure
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(2S)-3-methyl-2-[(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)butanamide

ChemBase ID: 210049
Molecular Formular: C24H32N4O3
Molecular Mass: 424.53588
Monoisotopic Mass: 424.2474409
SMILES and InChIs

SMILES:
[C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCC(C)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
Canonical SMILES:
CC(CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)C
InChI:
InChI=1S/C24H32N4O3/c1-14(2)10-12-25-21(29)19(15(3)4)28-22(30)24(5)20-17(11-13-27(24)23(28)31)16-8-6-7-9-18(16)26-20/h6-9,14-15,19,26H,10-13H2,1-5H3,(H,25,29)/t19-,24-/m0/s1
InChIKey:
IPXPTYMABMIXFU-CYFREDJKSA-N

Cite this record

CBID:210049 http://www.chembase.cn/molecule-210049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-methyl-2-[(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)butanamide
IUPAC Traditional name
(2S)-3-methyl-2-[(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)butanamide
PubChem SID
164265959
PubChem CID
7093706

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7093706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.877708  H Acceptors
H Donor LogD (pH = 5.5) 3.386873 
LogD (pH = 7.4) 3.386873  Log P 3.386873 
Molar Refractivity 118.8995 cm3 Polarizability 47.15449 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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