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A 70450

CAT: 0931-T26435-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T26435-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
142928-23-2
Target
Others
Related Pathways
Others
Bioactivity
A 70450, an inhibitor of aspartyl proteinase, can be used as an antifungal agent and may have a role in HIV protease inhibition therapy.
Smiles
Cl.CCCCNC(=O)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN([C@H](Cc2ccccc2)C1=O)C(=O)N1CCN(C)CC1)C(C)C
Molecular Formula
C42H71ClN6O5
Molecular Weight
775.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A 70450

inhibitor of aspartyl proteinase

CAS Number142928-23-2
PubChem CID22844441
IUPAC Name(2R,4S,5S)-5-amino-N-butyl-6-cyclohexyl-4-hydroxy-2-propan-2-ylhexanamide;hydrochloride
Molecular FormulaC19H39ClN2O2
Molecular Weight363.0
Topological Polar Surface Area75.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Heavy Atom Count24
Formal Charge0
Complexity327
SMILES
CCCCNC(=O)[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(C)C.Cl
InChI
InChI=1S/C19H38N2O2.ClH/c1-4-5-11-21-19(23)16(14(2)3)13-18(22)17(20)12-15-9-7-6-8-10-15;/h14-18,22H,4-13,20H2,1-3H3,(H,21,23);1H/t16-,17+,18+;/m1./s1
InChIKey
OSCAGQDAAPBGKK-PWGAQZMISA-N
Chemical Structure
2D Structure
2D structure of A 70450
CAS: 142928-23-2
CID: 22844441
Formula: C19H39ClN2O2
MW: 363.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight363.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count10
Exact Mass362.2700062
Monoisotopic Mass362.2700062
Topological Polar Surface Area75.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity327
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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