Aliskiren Fumarate

Synopsis, Chemistry

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Also known as: Aliskiren (fumarate), 1196835-68-3, 173334-58-2, Aliskirenfumarate, (2e)-but-2-enedioic acid; bis((2s,4s,5s,7s)-5-amino-n-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide), 5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide fumarate

Molecular Formula

C₃₄H₅₇N₃O₁₀

Molecular Weight

667.8 g/mol

InChI Key

RSFGNDXWVZPKJA-KVBHIGNWSA-N

1 2D Structure

Aliskiren Fumarate

2 Identification

2.1 Computed Descriptors

2.1.1 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;(E)-but-2-enedioic acid

2.1.2 InChI

InChI=1S/C30H53N3O6.C4H4O4/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;5-3(6)1-2-4(7)8/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23-,24-,25-;/m0./s1

2.1.3 InChI Key

RSFGNDXWVZPKJA-KVBHIGNWSA-N

2.1.4 Canonical SMILES

CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric 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.C(=C/C(=O)O)\C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Aliskiren (fumarate)

2. 1196835-68-3

3. 173334-58-2

4. Aliskirenfumarate

5. (2e)-but-2-enedioic Acid; Bis((2s,4s,5s,7s)-5-amino-n-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide)

6. 5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide Fumarate

7. Chembl1667

8. Mls006010401

9. Hms3264i19

10. Pharmakon1600-01505710

11. Hy-12176b

12. Mfcd27756642

13. Nsc759185

14. Akos025149418

15. Akos037643745

16. Ccg-213555

17. Aliskiren Hemifumarate, >=95% (hplc)

18. As-35076

19. Smr004701404

20. Cs-0134304

21. Sr-05000001949

22. Sr-05000001949-1

23. Benzeneoctanamide, Delta-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-gamma-hydroxy-4-methoxy-3-(3-methoxypropoxy)-alpha,zeta-bis(1-methylethyl)-, (alphas,gammas,deltas,zetas)-, (2e)-2-butenedioate (2:1)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₅₇N₃O₁₀
Molecular Weight	667.8 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	21
Exact Mass	667.40439502 g/mol
Monoisotopic Mass	667.40439502 g/mol
Topological Polar Surface Area	221 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	836
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2