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LU-002i

CAT: 0013-GTR19218417-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218417-02Size:50 mg
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Description
LU-002i is a selective small molecule inhibitor of the human immunoproteasome subunit β2i (IC50 220 nM) and the constitutive subunit β2c. It is a research tool for studying proteasome function in immunological disorders and cancer, applicable in both in vitro and in vivo experimental models.
CAS Number
1838705-22-8
Field of Research
Protein Biochemistry
Smiles
C ([C@@H] (C (=O) [C@@]1 (C) CO1) NC ([C@H] (CC2=CC=C (OC) C=C2) NC ([C@@H] (NC (CN3CCOCC3) =O) C) =O) =O) C4C5 (C (CCC4) (CCCC5) [H]) [H]
Molecular Formula
C35H52N4O7
Molecular Weight
640.81
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S)-N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CAS Number1838705-22-8
PubChem CID155518158
IUPAC Name(2S)-N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
Molecular FormulaC35H52N4O7
Molecular Weight640.8
XLogP4.4
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count46
Formal Charge0
Complexity1060
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N[C@@H](CC2CCCC3C2CCCC3)C(=O)[C@]4(CO4)C)NC(=O)CN5CCOCC5
InChI
InChI=1S/C35H52N4O7/c1-23(36-31(40)21-39-15-17-45-18-16-39)33(42)38-30(19-24-11-13-27(44-3)14-12-24)34(43)37-29(32(41)35(2)22-46-35)20-26-9-6-8-25-7-4-5-10-28(25)26/h11-14,23,25-26,28-30H,4-10,15-22H2,1-3H3,(H,36,40)(H,37,43)(H,38,42)/t23-,25?,26?,28?,29-,30-,35+/m0/s1
InChIKey
IJXUVRJYZJRYCL-BGPVXCRASA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[(2S)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
CAS: 1838705-22-8
CID: 155518158
Formula: C35H52N4O7
MW: 640.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.8
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass640.38360001
Monoisotopic Mass640.38360001
Topological Polar Surface Area139 Ų
Heavy Atom Count46
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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