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CE-2072

CAT: 0931-T25218-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25218-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
208840-22-6
Target
Serine Protease, Others
Related Pathways
Proteases/Proteasome, Others
Bioactivity
CE-2072 is a synthetic host serine proteases inhibitor.
Smiles
C([C@@H](NC(OCC1=CC=CC=C1)=O)[C@@H](C)C)(=O)N2[C@H](C(N[C@H](C(=O)C=3OC(CC4=CC(C)=CC=C4)=NN3)[C@H](C)C)=O)CCC2
Molecular Formula
C33H41N5O6
Molecular Weight
603.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

L-Prolinamide, N-((phenylmethoxy)carbonyl)-L-valyl-N-((1S)-2-methyl-1-((5-((3-methylphenyl)methyl)-1,3,4-oxadiazol-2-yl)carbonyl)propyl)-
CAS Number208840-22-6
PubChem CID9808874
IUPAC Namebenzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
Molecular FormulaC33H41N5O6
Molecular Weight603.7
XLogP5.5
Topological Polar Surface Area144
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count44
Formal Charge0
Complexity986
SMILES
CC1=CC(=CC=C1)CC2=NN=C(O2)C(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H41N5O6/c1-20(2)27(29(39)31-37-36-26(44-31)18-24-14-9-11-22(5)17-24)34-30(40)25-15-10-16-38(25)32(41)28(21(3)4)35-33(42)43-19-23-12-7-6-8-13-23/h6-9,11-14,17,20-21,25,27-28H,10,15-16,18-19H2,1-5H3,(H,34,40)(H,35,42)/t25-,27-,28-/m0/s1
InChIKey
FPGAGACTKJTPFT-MYKRZTLLSA-N
Chemical Structure
2D Structure
2D structure of L-Prolinamide, N-((phenylmethoxy)carbonyl)-L-valyl-N-((1S)-2-methyl-1-((5-((3-methylphenyl)methyl)-1,3,4-oxadiazol-2-yl)carbonyl)propyl)-
CAS: 208840-22-6
CID: 9808874
Formula: C33H41N5O6
MW: 603.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight603.7
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass603.30568404
Monoisotopic Mass603.30568404
Topological Polar Surface Area144 Ų
Heavy Atom Count44
Formal Charge0
Complexity986
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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