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GW311616 hydrochloride

CAT: 0607-B4676-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-B4676-5.1Size:10 mM (in 1mL DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HNE inhibitor
CAS Number
197890-44-1
Product Name Alternative
(3S,3aS,6aR)-3-isopropyl-1-(methylsulfonyl)-4-((E)-4-(piperidin-1-yl)but-2-enoyl)hexahydropyrrolo[3,2-b]pyrrol-2(1H)-one hydrochloride
Field of Research
Proteases Elastase
Purity
0.9812
Form
A solid
Solubility
≥21.7 mg/mL in DMSO; insoluble in H2O; ≥54.6 mg/mL in EtOH
Smiles
CC([C@@](C1=O)([H])[C@@]2([H])[C@@](N1S(C)(=O)=O)([H])CCN2C(/C([H])=C([H])/CN3CCCCC3)=O)C.Cl
Molecular Formula
C19H32ClN3O4S
Molecular Weight
433.99
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

GW-311616A
CAS Number197890-44-1
PubChem CID9889108
IUPAC Name(3aR,6S,6aS)-4-methylsulfonyl-1-[(E)-4-piperidin-1-ylbut-2-enoyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
Molecular FormulaC19H32ClN3O4S
Molecular Weight434.0
Topological Polar Surface Area86.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity707
SMILES
CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)/C=C/CN3CCCCC3)N(C1=O)S(=O)(=O)C.Cl
InChI
InChI=1S/C19H31N3O4S.ClH/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20;/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3;1H/b8-7+;/t15-,17+,18-;/m1./s1
InChIKey
UFCZUKYPBPXODT-OFTZGUNKSA-N
Chemical Structure
2D Structure
2D structure of GW-311616A
CAS: 197890-44-1
CID: 9889108
Formula: C19H32ClN3O4S
MW: 434.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass433.1802054
Monoisotopic Mass433.1802054
Topological Polar Surface Area86.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity707
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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