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153162-70-0 molecular structure
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tert-butyl N-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl)carbamate

ChemBase ID: 162108
Molecular Formular: C21H38N4O4S
Molecular Mass: 442.61582
Monoisotopic Mass: 442.26137672
SMILES and InChIs

SMILES:
N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCCNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCCCCNC(=O)OC(C)(C)C
InChI:
InChI=1S/C21H38N4O4S/c1-21(2,3)29-20(28)23-13-9-5-4-8-12-22-17(26)11-7-6-10-16-18-15(14-30-16)24-19(27)25-18/h15-16,18H,4-14H2,1-3H3,(H,22,26)(H,23,28)(H2,24,25,27)/t15-,16-,18-/m0/s1
InChIKey:
SVLNCGHFZLQFOA-BQFCYCMXSA-N

Cite this record

CBID:162108 http://www.chembase.cn/molecule-162108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl)carbamate
IUPAC Traditional name
tert-butyl N-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexyl)carbamate
Synonyms
(3aS,4S,6aR)-N-{6-[(1,1-Dimethylethoxy)carbonyl]aminohexyl}hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
N-Biotinyl-N'-Boc-1,6-hexanediamine
CAS Number
153162-70-0
PubChem SID
162256243
PubChem CID
11004741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B395300 external link Add to cart
PubChem 11004741 external link
Data Source Data ID Price
TRC
B395300 external link Add to cart Please log in.
Data Source Data ID
PubChem 11004741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.490005  H Acceptors
H Donor LogD (pH = 5.5) 1.8977288 
LogD (pH = 7.4) 1.8977301  Log P 1.8977305 
Molar Refractivity 118.3046 cm3 Polarizability 46.515575 Å3
Polar Surface Area 108.56 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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