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Biotin-PEG4-methyltetrazine

CAT: 0931-T14600-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T14600-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1835759-81-3
Target
Others, PROTAC Linker
Related Pathways
PROTAC, Others
Bioactivity
Biotin-PEG4-methyltetrazine is a PEG-derived linker used in the synthesis of PROTACs[1], which are molecules employed in targeted protein degradation.
Smiles
C(CCCC(NCCOCCOCCOCCOC1=CC=C(C=C1)C=2N=NC(C)=NN2)=O)[C@H]3[C@@]4([C@](CS3)(NC(=O)N4)[H])[H]
Molecular Formula
C27H39N7O6S
Molecular Weight
589.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(2-(2-(2-(2-(4-(6-Methyl-1,2,4,5-tetrazin-3-yl)phenoxy)ethoxy)ethoxy)ethoxy)ethyl)-5-((3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
CAS Number1835759-81-3
PubChem CID133080705
IUPAC Name5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Molecular FormulaC27H39N7O6S
Molecular Weight589.7
XLogP0.1
Topological Polar Surface Area184
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Heavy Atom Count41
Formal Charge0
Complexity770
SMILES
CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCNC(=O)CCCC[C@@H]3[C@H]4[C@@H](CS3)NC(=O)N4
InChI
InChI=1S/C27H39N7O6S/c1-19-31-33-26(34-32-19)20-6-8-21(9-7-20)40-17-16-39-15-14-38-13-12-37-11-10-28-24(35)5-3-2-4-23-25-22(18-41-23)29-27(36)30-25/h6-9,22-23,25H,2-5,10-18H2,1H3,(H,28,35)(H2,29,30,36)/t22-,23-,25-/m1/s1
InChIKey
FTGDGKKLLGMCLG-VDKIKQQVSA-N
Chemical Structure
2D Structure
2D structure of N-(2-(2-(2-(2-(4-(6-Methyl-1,2,4,5-tetrazin-3-yl)phenoxy)ethoxy)ethoxy)ethoxy)ethyl)-5-((3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide
CAS: 1835759-81-3
CID: 133080705
Formula: C27H39N7O6S
MW: 589.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.7
XLogP30.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count19
Exact Mass589.26825316
Monoisotopic Mass589.26825316
Topological Polar Surface Area184 Ų
Heavy Atom Count41
Formal Charge0
Complexity770
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
KYC75981-01Biotin-PEG4-methyltetrazine
MBS5771211Methyltetrazine-PEG4-SS-PEG4-methyltetrazine
GTR19225275-01Methyltetrazine-SS-PEG4-Biotin
HY-141278-01Methyltetrazine-PEG4-maleimide
sc-496793Methyltetrazine-PEG4-Azide
sc-496463TAMRA-PEG4-Methyltetrazine
GTR19226343-01Methyltetrazine-PEG4-amine
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