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1038749-81-3 molecular structure
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6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide

ChemBase ID: 162112
Molecular Formular: C25H45N5O6S3
Molecular Mass: 607.8497
Monoisotopic Mass: 607.25319719
SMILES and InChIs

SMILES:
N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCSS(=O)(=O)C
Canonical SMILES:
O=C(NCCCCCC(=O)NCCSS(=O)(=O)C)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C25H45N5O6S3/c1-39(35,36)38-17-16-28-23(33)12-5-3-9-14-26-21(31)11-4-2-8-15-27-22(32)13-7-6-10-20-24-19(18-37-20)29-25(34)30-24/h19-20,24H,2-18H2,1H3,(H,26,31)(H,27,32)(H,28,33)(H2,29,30,34)/t19-,20-,24-/m0/s1
InChIKey:
RIKWYYNURUQHAI-SKPFHBQLSA-N

Cite this record

CBID:162112 http://www.chembase.cn/molecule-162112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
IUPAC Traditional name
6-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
Synonyms
MTSEA-BIOTINCAPCAP
N-Biotinylcaproylaminocaproylaminoethyl Methanethiosulfonate
CAS Number
1038749-81-3
PubChem SID
162256247
PubChem CID
71314003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B395725 external link Add to cart
PubChem 71314003 external link
Data Source Data ID Price
TRC
B395725 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.481501  H Acceptors
H Donor LogD (pH = 5.5) -0.13248597 
LogD (pH = 7.4) -0.13248238  Log P -0.132482 
Molar Refractivity 155.3437 cm3 Polarizability 61.77638 Å3
Polar Surface Area 162.57 Å2 Rotatable Bonds 21 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
Apperance
Off White Solid expand Show data source
Melting Point
133-135°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B395725 external link
Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.

REFERENCES

REFERENCES

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  • • Wagner, D.A.and Czajkowski, C.: J. Neurosci., 21, 67 (2001)
  • • Traebert, M.: J. Membr. Biol., 180, 83 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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