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A 410099.1 amide-PEG2-amine-Boc

CAT: 0013-GTR19222218Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222218Size:25 mg
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Description
This compound is a Boc-protected amine-terminated IAP ligand linker, designed for constructing PROTAC degraders. It enables the conjugation of E3 ligase recruiters to target protein binders, facilitating the study of targeted protein degradation in both cellular and in vivo models.
CAS Number
2415256-16-3
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C[C@H] (N (C) C (=O) OC (C) (C) C) C (=O) N[C@@H] (C1CCCCC1) C (=O) N1C[C@H] (C[C@H]1C (=O) N[C@@H]1CCCc2ccccc12) NC (=O) COCCOCCN
Molecular Formula
C38H60N6O8
Molecular Weight
728.932
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

A 410099.1 amide-PEG2-amine-Boc
CAS Number2415256-16-3
PubChem CID146018938
IUPAC Nametert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
Molecular FormulaC38H60N6O8
Molecular Weight728.9
XLogP2.8
Topological Polar Surface Area182
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Heavy Atom Count52
Formal Charge0
Complexity1210
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CCCC4=CC=CC=C34)NC(=O)COCCOCCN)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C38H60N6O8/c1-25(43(5)37(49)52-38(2,3)4)34(46)42-33(27-13-7-6-8-14-27)36(48)44-23-28(40-32(45)24-51-21-20-50-19-18-39)22-31(44)35(47)41-30-17-11-15-26-12-9-10-16-29(26)30/h9-10,12,16,25,27-28,30-31,33H,6-8,11,13-15,17-24,39H2,1-5H3,(H,40,45)(H,41,47)(H,42,46)/t25-,28-,30+,31-,33-/m0/s1
InChIKey
LEBUBVVDWZLBBX-SHHSPICZSA-N
Chemical Structure
2D Structure
2D structure of A 410099.1 amide-PEG2-amine-Boc
CAS: 2415256-16-3
CID: 146018938
Formula: C38H60N6O8
MW: 728.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight728.9
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass728.44726289
Monoisotopic Mass728.44726289
Topological Polar Surface Area182 Ų
Heavy Atom Count52
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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T40052A 410099.1 amide-PEG2-amine-Boc
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MBS5800370A 410099.1 amide-PEG3-amine-Boc
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