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PR-825

CAT: 0931-T68300-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T68300-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
935888-08-7
Target
Others
Related Pathways
Others
Bioactivity
PR825 is a β5c inhibitor with IC50 = 20 nM
Smiles
C([C@@H](NC([C@@H](NC([C@@H](NC(=O)C1=NOC(C)=C1)COC)=O)COC)=O)CC(C)C)(=O)[C@@]2(C)CO2
Molecular Formula
C22H34N4O8
Molecular Weight
482.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-3-methoxy-2-[(2S)-3-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide
CAS Number935888-08-7
PubChem CID25127030
IUPAC NameN-[(2S)-3-methoxy-1-[[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Molecular FormulaC22H34N4O8
Molecular Weight482.5
XLogP0.2
Topological Polar Surface Area161
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count34
Formal Charge0
Complexity748
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](COC)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@]2(CO2)C
InChI
InChI=1S/C22H34N4O8/c1-12(2)7-14(18(27)22(4)11-33-22)23-20(29)16(9-31-5)25-21(30)17(10-32-6)24-19(28)15-8-13(3)34-26-15/h8,12,14,16-17H,7,9-11H2,1-6H3,(H,23,29)(H,24,28)(H,25,30)/t14-,16-,17-,22+/m0/s1
InChIKey
RQDDUSFPICWDPV-KLMMPHRKSA-N
Chemical Structure
2D Structure
2D structure of (2S)-3-methoxy-2-[(2S)-3-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]propanamide
CAS: 935888-08-7
CID: 25127030
Formula: C22H34N4O8
MW: 482.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.5
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass482.23766406
Monoisotopic Mass482.23766406
Topological Polar Surface Area161 Ų
Heavy Atom Count34
Formal Charge0
Complexity748
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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