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LU-005i

CAT: 0931-T84755-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T84755-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1620107-33-6
Target
Others, Proteasome
Related Pathways
Others, Proteases/Proteasome, Ubiquitination
Bioactivity
LU-005i is a powerful inhibitor targeting the β5i subunit of immunoproteasomes, displaying a high potency with an IC 50 value of 6.6 nM, and exhibits selectivity by preferring β5i over the β5c subunit, which has an IC 50 value of 287 nM [1].
Smiles
C([C@H](CC1CCCCC1)NC([C@H](CC2=CC=C(OC)C=C2)NC([C@@H](NC(CN3CCOCC3)=O)C)=O)=O)(=O)[C@@]4(C)CO4
Molecular Formula
C31H46N4O7
Molecular Weight
586.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(S)-N-((S)-3-Cyclohexyl-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-(4-methoxyphenyl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide
CAS Number1620107-33-6
PubChem CID101874274
IUPAC Name(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
Molecular FormulaC31H46N4O7
Molecular Weight586.7
XLogP3.1
Topological Polar Surface Area139
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count42
Formal Charge0
Complexity928
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
InChI
InChI=1S/C31H46N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h9-12,21-22,25-26H,4-8,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31+/m0/s1
InChIKey
UHNYITHLNFUAIN-VTNASVEKSA-N
Chemical Structure
2D Structure
2D structure of (S)-N-((S)-3-Cyclohexyl-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-(4-methoxyphenyl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide
CAS: 1620107-33-6
CID: 101874274
Formula: C31H46N4O7
MW: 586.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.7
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass586.33664982
Monoisotopic Mass586.33664982
Topological Polar Surface Area139 Ų
Heavy Atom Count42
Formal Charge0
Complexity928
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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