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Eliglustat

CAT: 0926-FD158477-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FD158477-01Size:25 mg
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CAS Number
491833-29-5
Synonyms
N-[ (1R,2R) -2- (2,3-Dihydro-1,4-benzodioxin-6-yl) -2-hydroxy-1- (1-pyrrolidinylmethyl) ethyl]octanamide
MDL Number
MFCD19443735
Smiles
CCCCCCCC (=O) N[C@H] (CN1CCCC1) [C@@H] (C2=CC3=C (C=C2) OCCO3) O
Molecular Formula
C23H36N2O4
Molecular Weight
404.54 g/mol
Controlled
No

Chemical Information

N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl)octanamide

Eliglustat is a carboxamide obtained by formal condensation of the carboxy group of octanoic acid with the primary amino group of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is a secondary alcohol, a carboxamide, a N-alkylpyrrolidine and a benzodioxine. It is a conjugate base of an eliglustat(1+).

CAS Number491833-29-5
PubChem CID23652731
IUPAC NameN-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]octanamide
Molecular FormulaC23H36N2O4
Molecular Weight404.5
XLogP3.7
Topological Polar Surface Area71
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count29
Formal Charge0
Complexity483
SMILES
CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O
InChI
InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1
InChIKey
FJZZPCZKBUKGGU-AUSIDOKSSA-N
Chemical Structure
2D Structure
2D structure of N-((1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl)octanamide
CAS: 491833-29-5
CID: 23652731
Formula: C23H36N2O4
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass404.26750763
Monoisotopic Mass404.26750763
Topological Polar Surface Area71 Ų
Heavy Atom Count29
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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