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Chemical structure of LU-005i

GC71046

LU-005i

Also known as (2S)-N-[(2S)-3-cyclohexyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

LU-005i is a potent inhibitor of β5i subunit of immunoproteasomes (IC50 = 6·6 nM), selective over β5c subunit (IC50 = 287 nM)

ChemicalCAS1620107-33-6MW586.72FormulaC31H46N4O7
CAS number
1620107-33-6
Molecular weight
586.72
Formula
C31H46N4O7
Solubility
DMSO ： ≥ 100 mg/mL (170·44 mM)
InChIKey
UHNYITHLNFUAIN-VTNASVEKSA-N
Catalogue number
GC71046
Brand
GLPBIO
Computed properties PubChem CID 101874274 · XLogP 3.1 · TPSA 139 Ų · H-bond donors 3
XLogP
3.1
TPSA
139 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
14
Heavy atoms
42

SMILES C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@]3(CO3)C)NC(=O)CN4CCOCC4

Computed descriptors from PubChem (CID 101874274), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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