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(S, R, S) -AHPC-PEG2-NHS ester

CAT: 0013-GTR19259035-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19259035-01Size:50 mg
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Description
(S, R, S) -AHPC-PEG2-NHS ester is a synthetic PROTAC linker that combines the E3 ligase ligand with a PEG linker to enhance PROTAC pharmacology. The NHS ester reacts with amine groups, and the hydrophilic PEG spacer increases water solubility.
CAS Number
2757045-58-0
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C (C (NC (CCOCCOCCC (ON1C (=O) CCC1=O) =O) =O) C (C) (C) C) (=O) N2[C@H] (C (NCC3=CC=C (C=C3) C=4SC=NC4C) =O) C[C@@H] (O) C2
Molecular Formula
C34H45N5O10S
Molecular Weight
715.814
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(S,R,S)-Ahpc-peg2-nhs ester
CAS Number2757045-58-0
PubChem CID156023577
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]propanoate
Molecular FormulaC34H45N5O10S
Molecular Weight715.8
XLogP0.9
Topological Polar Surface Area222
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count18
Heavy Atom Count50
Formal Charge0
Complexity1210
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCC(=O)ON4C(=O)CCC4=O)O
InChI
InChI=1S/C34H45N5O10S/c1-21-30(50-20-36-21)23-7-5-22(6-8-23)18-35-32(45)25-17-24(40)19-38(25)33(46)31(34(2,3)4)37-26(41)11-13-47-15-16-48-14-12-29(44)49-39-27(42)9-10-28(39)43/h5-8,20,24-25,31,40H,9-19H2,1-4H3,(H,35,45)(H,37,41)/t24-,25+,31-/m1/s1
InChIKey
YXXKRQYXORRNQO-UALAUUDGSA-N
Chemical Structure
2D Structure
2D structure of (S,R,S)-Ahpc-peg2-nhs ester
CAS: 2757045-58-0
CID: 156023577
Formula: C34H45N5O10S
MW: 715.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight715.8
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count18
Exact Mass715.28871382
Monoisotopic Mass715.28871382
Topological Polar Surface Area222 Ų
Heavy Atom Count50
Formal Charge0
Complexity1210
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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