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MPI8

CAT: 0931-T68541-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T68541-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
856242-63-2
Target
Others, Cysteine Protease, SARS-CoV, Virus Protease
Related Pathways
Others, Microbiology/Virology, Proteases/Proteasome
Bioactivity
MPI8 is a SARS-CoV-2 Protease inhibitor (IC50 = 105 nM) .
Smiles
[C@@H](CC1CCCCC1)(NC([C@@H](NC(OCC2=CC=CC=C2)=O)[C@H](OC(C)(C)C)C)=O)C(N[C@@H](C[C@H]3C(=O)NCC3)C=O)=O
Molecular Formula
C32H48N4O7
Molecular Weight
600.75
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cbz-Thr(tBu)-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-al
CAS Number856242-63-2
PubChem CID11844348
IUPAC Namebenzyl N-[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
Molecular FormulaC32H48N4O7
Molecular Weight600.7
XLogP3.9
Topological Polar Surface Area152
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Heavy Atom Count43
Formal Charge0
Complexity940
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)OCC3=CC=CC=C3)OC(C)(C)C
InChI
InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
InChIKey
YFUZVOLEKQFVCQ-FFXRMZKPSA-N
Chemical Structure
2D Structure
2D structure of Cbz-Thr(tBu)-Cha-Ala((S)-2-oxopyrrolidin-3-yl)-al
CAS: 856242-63-2
CID: 11844348
Formula: C32H48N4O7
MW: 600.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.7
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count16
Exact Mass600.35229988
Monoisotopic Mass600.35229988
Topological Polar Surface Area152 Ų
Heavy Atom Count43
Formal Charge0
Complexity940
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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