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Aliskiren hydrochloride

CAT: 0013-GTR19184543-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19184543-01Size:25 mg
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Description
Aliskiren hydrochloride is a potent and selective renin inhibitor with an IC50 of 1.5 nM. This orally active compound is used in research on hypertension and cardiovascular diseases, with applications in both in vitro enzymatic assays and in vivo models of cachexia and heart failure.
CAS Number
173399-03-6
Field of Research
Cell Biology, Metabolism Research, Pharmacology & Drug Discovery
Smiles
Cl.COCCCOc1cc (C[C@@H] (C[C@H] (N) [C@@H] (O) C[C@@H] (C (C) C) C (=O) NCC (C) (C) C (N) =O) C (C) C) ccc1OC
Molecular Formula
C30H54ClN3O6
Molecular Weight
588.23
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aliskiren hydrochloride
CAS Number173399-03-6
PubChem CID23625795
IUPAC Name(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
Molecular FormulaC30H54ClN3O6
Molecular Weight588.2
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Heavy Atom Count40
Formal Charge0
Complexity717
SMILES
CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.Cl
InChI
InChI=1S/C30H53N3O6.ClH/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1H/t22-,23-,24-,25-;/m0./s1
InChIKey
BSJUIBZAXCXFMZ-NATPOTRJSA-N
Chemical Structure
2D Structure
2D structure of Aliskiren hydrochloride
CAS: 173399-03-6
CID: 23625795
Formula: C30H54ClN3O6
MW: 588.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight588.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Exact Mass587.3701141
Monoisotopic Mass587.3701141
Topological Polar Surface Area146 Ų
Heavy Atom Count40
Formal Charge0
Complexity717
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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