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CA-074 methyl ester

CAT: 0127-BUP07213-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07213-02Size:10 mg
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CAS Number
147859-80-1
Synonyms
Cathepsin B Inhibitor IV, CA-074Me
Purity
=95%
Smiles
CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C(C)CC)C(=O)N1CCC[C@H]1C(=O)OC

Chemical Information

CA 074 methyl ester

CA-074 methyl ester (CA-074Me) is a cell-permeable cathepsin B inhibitor. It is converted by cellular esterases to CA-074.

CAS Number147859-80-1
PubChem CID6610318
IUPAC Namemethyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
Molecular FormulaC19H31N3O6
Molecular Weight397.5
XLogP1.2
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count28
Formal Charge0
Complexity610
SMILES
CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC
InChI
InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
InChIKey
XGWSRLSPWIEMLQ-YTFOTSKYSA-N
Chemical Structure
2D Structure
2D structure of CA 074 methyl ester
CAS: 147859-80-1
CID: 6610318
Formula: C19H31N3O6
MW: 397.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass397.22128572
Monoisotopic Mass397.22128572
Topological Polar Surface Area117 Ų
Heavy Atom Count28
Formal Charge0
Complexity610
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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Alternative Products

CatalogName
C12672-1gCA-074 methyl ester (CA-074 Me)
T3420-01CA-074 methyl ester
A13593-100CA-074 Methyl Ester 100mg
HY-100350RCA-074 methyl ester (Standard)
A13593-10CA-074 Methyl Ester 10mg
A13593-5CA-074 Methyl Ester 5mg
A13593-2CA-074 Methyl Ester 2mg
A13593-1CA-074 Methyl Ester 1mg

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