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VH032-O-C2-NH-Boc

CAT: 0804-HY-W584532Size: 1 EachDry Ice: NoHazardous: No
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Description
VH032-O-C2-NH-Boc is a Boc-modified VH032 that serves as a ligand for VHL and recruits von Hippel-Lindau (VHL) proteins. VH032-O-C2-NH-Boc will remove the protecting group under acidic conditions and can be directly used in PROTAC molecule synthesis. VH032-O-C2-NH-Boc is a key intermediate in the synthesis of PROTAC based on VHL ligand.
CAS Number
2409007-41-4
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
E3 Ligase Ligand-Linker Conjugates
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/vh032-o-c2-nh-boc.html
Solubility
10 mM in DMSO
Smiles
O=C(NCC1=CC=C(C2=C(C)N=CS2)C=C1)[C@H]3N(C([C@H](C(C)(C)C)NC(COCCNC(OC(C)(C)C)=O)=O)=O)C[C@H](O)C3
Molecular Formula
C31H45N5O7S
Molecular Weight
631.78
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

VH032-O-C2-NH-Boc
CAS Number2409007-41-4
PubChem CID146410270
IUPAC Nametert-butyl N-[2-[2-[[(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]-2-oxoethoxy]ethyl]carbamate
Molecular FormulaC31H45N5O7S
Molecular Weight631.8
XLogP2.9
Topological Polar Surface Area187
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count44
Formal Charge0
Complexity993
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)COCCNC(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H45N5O7S/c1-19-25(44-18-34-19)21-10-8-20(9-11-21)15-33-27(39)23-14-22(37)16-36(23)28(40)26(30(2,3)4)35-24(38)17-42-13-12-32-29(41)43-31(5,6)7/h8-11,18,22-23,26,37H,12-17H2,1-7H3,(H,32,41)(H,33,39)(H,35,38)/t22-,23+,26-/m1/s1
InChIKey
ZRBKAUWSBIPISX-MVERNJQCSA-N
Chemical Structure
2D Structure
2D structure of VH032-O-C2-NH-Boc
CAS: 2409007-41-4
CID: 146410270
Formula: C31H45N5O7S
MW: 631.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.8
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass631.30396997
Monoisotopic Mass631.30396997
Topological Polar Surface Area187 Ų
Heavy Atom Count44
Formal Charge0
Complexity993
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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