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MDL 101146

CAT: 0931-T25781-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25781-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
149859-17-6
Target
Others, Serine Protease
Related Pathways
Others, Proteases/Proteasome
Bioactivity
MDL 101146 is an orally active inhibitor of neutrophil elastase.
Smiles
C([C@@H](NC(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)[C@@H](C)C)(=O)N3[C@H](C(NC(C(C(C(F)(F)F)(F)F)=O)C(C)C)=O)CCC3
Molecular Formula
C29H37F5N4O6
Molecular Weight
632.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mdl 101146

orally active inhibitor of neutrophil elastase; structure in first source

CAS Number149859-17-6
PubChem CID46936357
IUPAC Name(2R)-1-[(2R)-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
Molecular FormulaC29H37F5N4O6
Molecular Weight632.6
XLogP4
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity1070
SMILES
CC(C)[C@H](C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C(C)C)NC(=O)C2=CC=C(C=C2)C(=O)N3CCOCC3
InChI
InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1
InChIKey
XQAMVCHQGHAELT-YPAWHYETSA-N
Chemical Structure
2D Structure
2D structure of Mdl 101146
CAS: 149859-17-6
CID: 46936357
Formula: C29H37F5N4O6
MW: 632.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.6
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass632.26332572
Monoisotopic Mass632.26332572
Topological Polar Surface Area125 Ų
Heavy Atom Count44
Formal Charge0
Complexity1070
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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Alternative Products

CatalogName
HY-117668MDL 101146
HY-120039A(S) -MDL-101146
GTR19198900-01MDL-101146, (S) -
HY-120039(R) -MDL-101146
MBS5775516MDL-101146, (S)-
MBS5775515MDL-101146, (R)-
GTR19198901-01MDL-101146, (R) -

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