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Bis-Mal-Lysine-PEG4-TFP ester

CAT: 0013-GTR19226588-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19226588-01Size:100 mg
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Description
This PEG-based linker, featuring a TFP ester and a lysine core, is designed for the efficient synthesis of PROTAC molecules. Its application facilitates the development of bifunctional degraders for both in vitro and in vivo research, targeting proteins of interest in fields like oncology and neurodegenerative disease.
CAS Number
1426164-53-5
Field of Research
Pharmacology & Drug Discovery
Smiles
O (C (CCOCCOCCOCCOCCNC ([C@@H] (NC (CCN1C (=O) C=CC1=O) =O) CCCCNC (CCN2C (=O) C=CC2=O) =O) =O) =O) C3=C (F) C (F) =CC (F) =C3F
Molecular Formula
C37H45F4N5O13
Molecular Weight
843.77
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2,3,5,6-Tetrafluorophenyl (S)-26-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-18-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)-17,24-dioxo-4,7,10,13-tetraoxa-16,23-diazahexacosanoate
CAS Number1426164-53-5
PubChem CID117768133
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Molecular FormulaC37H45F4N5O13
Molecular Weight843.8
XLogP-1.1
Topological Polar Surface Area225
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Heavy Atom Count59
Formal Charge0
Complexity1470
SMILES
C1=CC(=O)N(C1=O)CCC(=O)NCCCC[C@@H](C(=O)NCCOCCOCCOCCOCCC(=O)OC2=C(C(=CC(=C2F)F)F)F)NC(=O)CCN3C(=O)C=CC3=O
InChI
InChI=1S/C37H45F4N5O13/c38-24-23-25(39)35(41)36(34(24)40)59-33(53)10-15-55-17-19-57-21-22-58-20-18-56-16-12-43-37(54)26(44-28(48)9-14-46-31(51)6-7-32(46)52)3-1-2-11-42-27(47)8-13-45-29(49)4-5-30(45)50/h4-7,23,26H,1-3,8-22H2,(H,42,47)(H,43,54)(H,44,48)/t26-/m0/s1
InChIKey
QODWSCJQLAMMBN-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of 2,3,5,6-Tetrafluorophenyl (S)-26-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-18-(3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido)-17,24-dioxo-4,7,10,13-tetraoxa-16,23-diazahexacosanoate
CAS: 1426164-53-5
CID: 117768133
Formula: C37H45F4N5O13
MW: 843.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight843.8
XLogP3-1.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Exact Mass843.29499916
Monoisotopic Mass843.29499916
Topological Polar Surface Area225 Ų
Heavy Atom Count59
Formal Charge0
Complexity1470
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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