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Biotin-PEG-Biotin

CAT: 0804-HY-140656A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-140656A-01Size:5 mg
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Description
Biotin-PEG-Biotin is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
194920-55-3
UNSPSC
12352005
Target
PROTAC Linkers
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/biotin-peg-biotin.html
Purity
99.32
Solubility
DMSO : 175 mg/mL (ultrasonic)
Smiles
O=C(NCCOCCOCCNC(CCCC[C@@H]1SC[C@]([C@]1([H])N2)([H])NC2=O)=O)CCCC[C@@H]3SC[C@]([C@]3([H])N4)([H])NC4=O
Molecular Formula
C26H44N6O6S2
Molecular Weight
600.79
References & Citations
[1]An S, et al. Small-molecule PROTACs: An emerging and promising approach for the development of targeted therapy drugs. EBioMedicine. 2018 Oct;36:553-562.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light, stored under nitrogen)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Biotin-PEG-Biotin
CAS Number194920-55-3
PubChem CID89771729
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC26H44N6O6S2
Molecular Weight600.8
XLogP-0.4
Topological Polar Surface Area210
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Heavy Atom Count40
Formal Charge0
Complexity802
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)NC(=O)N2
InChI
InChI=1S/C26H44N6O6S2/c33-21(7-3-1-5-19-23-17(15-39-19)29-25(35)31-23)27-9-11-37-13-14-38-12-10-28-22(34)8-4-2-6-20-24-18(16-40-20)30-26(36)32-24/h17-20,23-24H,1-16H2,(H,27,33)(H,28,34)(H2,29,31,35)(H2,30,32,36)/t17-,18-,19-,20-,23-,24-/m0/s1
InChIKey
RFBDICOMYQOCQQ-IGJOJHROSA-N
Chemical Structure
2D Structure
2D structure of Biotin-PEG-Biotin
CAS: 194920-55-3
CID: 89771729
Formula: C26H44N6O6S2
MW: 600.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight600.8
XLogP3-0.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count19
Exact Mass600.27637549
Monoisotopic Mass600.27637549
Topological Polar Surface Area210 Ų
Heavy Atom Count40
Formal Charge0
Complexity802
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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