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353754-95-7 molecular structure
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6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide

ChemBase ID: 92804
Molecular Formular: C19H34N4O5S3
Molecular Mass: 494.69206
Monoisotopic Mass: 494.16913321
SMILES and InChIs

SMILES:
N1C(=O)N[C@@H]2[C@H]1[C@@H](SC2)CCCCC(=O)NCCCCCC(=O)NCCSS(=O)(=O)C
Canonical SMILES:
O=C(NCCCCCC(=O)NCCSS(=O)(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI:
InChI=1S/C19H34N4O5S3/c1-31(27,28)30-12-11-21-17(25)8-3-2-6-10-20-16(24)9-5-4-7-15-18-14(13-29-15)22-19(26)23-18/h14-15,18H,2-13H2,1H3,(H,20,24)(H,21,25)(H2,22,23,26)/t14-,15-,18-/m0/s1
InChIKey:
PXMZUZLKVZKKHK-MPGHIAIKSA-N

Cite this record

CBID:92804 http://www.chembase.cn/molecule-92804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
IUPAC Traditional name
6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}-N-[2-(methanesulfonylsulfanyl)ethyl]hexanamide
Synonyms
Methanesulfonothioic Acid, S-[2-[[6-[[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]ethyl] Ester
N-Biotinylcaproylaminoethyl Methanethiosulfonate
2-((6-((Biotinoyl)amino)hexanoyl)amino)ethyl methanethiosulfonate
MTSEA Biotin-X
MTSEA-BIOTINCAP
N-Biotinylcaproylaminoethyl methylthiosulphonate
2-((6-((Biotinoyl)-amino)-hexanoyl)-amino)-ethyl-methanthiosulfonat
CAS Number
353754-95-7
MDL Number
MFCD03453615
PubChem SID
162079502
PubChem CID
71299596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.483324  H Acceptors
H Donor LogD (pH = 5.5) -0.4420124 
LogD (pH = 7.4) -0.4420104  Log P -0.44201005 
Molar Refractivity 123.8838 cm3 Polarizability 49.51814 Å3
Polar Surface Area 133.47 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF expand Show data source
DMSO expand Show data source
DMSO: soluble expand Show data source
Apperance
Off White Solid expand Show data source
Melting Point
122-124°C expand Show data source
133-135°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant/Moisture Sensitive/Light Sensitive/Store at -20°C/Store under Argon expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C19H34N4O5S3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR9575T external link
Reacts specifically & rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABAA receptor channel.
Sigma Aldrich - 91257 external link
Biochem/physiol Actions
Thiol-reactive reagent for labeling proteins at cysteine residues to study structure and function.
Toronto Research Chemicals - B395750 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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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