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Cathepsin Inhibitor 3

CAT: 0013-GTR19267023-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19267023-01Size:50 mg
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Description
Cathepsin Inhibitor3 (Compound 53k) is a nonradioactive intermediate in the synthesis of [18F]2k, showing selectivity for cathepsin S. This compound is capable of undergoing radiolabeling with fluorine-18, making it useful for related studies. As a click chemistry reagent, Cathepsin Inhibitor3 contains an alkyne group, enabling it to participate in copper-catalyzed azide-alkyne cycloaddition (CuAAC) reactions with azide-containing molecules.
CAS Number
3026372-49-3
Field of Research
Pharmacology & Drug Discovery, Protein Biochemistry
Smiles
[C@@H] (CC1=CC (I) =CC=C1) (NC (=O) C2=CC=C (F) C=C2) C (N[C@@H] (COCC3=CC (C (OCC=C) =O) =CC=C3) C#C) =O
Molecular Formula
C31H28FIN2O5
Molecular Weight
654.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cathepsin Inhibitor 3
CAS Number3026372-49-3
PubChem CID170902311
IUPAC Nameprop-2-enyl 3-[[(2R)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(3-iodophenyl)propanoyl]amino]but-3-ynoxy]methyl]benzoate
Molecular FormulaC31H28FIN2O5
Molecular Weight654.5
XLogP5.3
Topological Polar Surface Area93.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count40
Formal Charge0
Complexity899
SMILES
C=CCOC(=O)C1=CC=CC(=C1)COC[C@@H](C#C)NC(=O)[C@H](CC2=CC(=CC=C2)I)NC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C31H28FIN2O5/c1-3-15-40-31(38)24-9-5-8-22(16-24)19-39-20-27(4-2)34-30(37)28(18-21-7-6-10-26(33)17-21)35-29(36)23-11-13-25(32)14-12-23/h2-3,5-14,16-17,27-28H,1,15,18-20H2,(H,34,37)(H,35,36)/t27-,28+/m1/s1
InChIKey
QWAMRFLVSXWOCC-IZLXSDGUSA-N
Chemical Structure
2D Structure
2D structure of Cathepsin Inhibitor 3
CAS: 3026372-49-3
CID: 170902311
Formula: C31H28FIN2O5
MW: 654.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight654.5
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass654.10270
Monoisotopic Mass654.10270
Topological Polar Surface Area93.7 Ų
Heavy Atom Count40
Formal Charge0
Complexity899
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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