Name: Aliskiren
SKU: 173334-57-1

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Basic Information

Molecular Structure:
CAS No.:	173334-57-1
Name:	Aliskiren

Formula:	C₃₀H₅₃ N₃ O₆
Molecular Weight:	551.767
Synonyms:	Benzeneoctanamide,d-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-g-hydroxy-4-methoxy-3-(3-methoxypropoxy)-a,z-bis(1-methylethyl)-,(aS,gS,dS,zS)-;(2S,4S,5S,7S)-5-Amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide;Rasilez;Tekturna;
EINECS:	605-672-4
Density:	1.067 g/cm³
Melting Point:	98-99 °C
Boiling Point:	748.4 °C at 760 mmHg
Flash Point:	406.4 °C
PSA:	146.13000
LogP:	5.08500

Synthetic route

: 173338-07-3
tert-butyl (3S,5S,6S,8S)-8-(3-amino-2,2-dimethyl-3-oxopropylcarbamoyl)-6-hydroxy-3-(4-methoxy-3-(3-methoxypropoxy)benzyl)-2,9-dimethyldecan-5-ylcarbamate

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
Stage #1: tert-butyl (3S,5S,6S,8S)-8-(3-amino-2,2-dimethyl-3-oxopropylcarbamoyl)-6-hydroxy-3-(4-methoxy-3-(3-methoxypropoxy)benzyl)-2,9-dimethyldecan-5-ylcarbamate With hydrogenchloride In dichloromethane at 0 - 5℃; Stage #2: With sodium hydroxide In dichloromethane pH=9;	100%
With hydrogenchloride In 1,4-dioxane at 0℃; Inert atmosphere;	99%
With hydrogenchloride; water In ethyl acetate at 20℃; for 0.0833333h; Flow reactor;	96%

: 1236549-06-6
(1S,2S,4S)-4-(2-carbamoyl-2-methylpropyl-carbamoyl)-2-hydroxy-1-{(S)-2-[4-methoxy-3-(3-methoxypropoxy)-benzyl]-3-methylbutyl}-5-methylhexyl-carbamic acid benzyl ester

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
With 10% palladium on activated charcoal; hydrogen	97%
With 5%-palladium/activated carbon; hydrogen In tert-butyl methyl ether at 25℃; under 2280.15 Torr; for 16h;	86%
With 5%-palladium/activated carbon; hydrogen In tert-butyl methyl ether at 25℃; under 2280.15 Torr; for 16h;	86%
Stage #1: (1S,2S,4S)-4-(2-carbamoyl-2-methylpropyl-carbamoyl)-2-hydroxy-1-{(S)-2-[4-methoxy-3-(3-methoxypropoxy)-benzyl]-3-methylbutyl}-5-methylhexyl-carbamic acid benzyl ester With hydrogen; acetic acid; palladium 10% on activated carbon In ethanol at 20℃; under 760.051 Torr; Stage #2: With sodium hydroxide In ethanol pH=10;
Stage #1: (1S,2S,4S)-4-(2-carbamoyl-2-methylpropyl-carbamoyl)-2-hydroxy-1-{(S)-2-[4-methoxy-3-(3-methoxypropoxy)-benzyl]-3-methylbutyl}-5-methylhexyl-carbamic acid benzyl ester With hydrogen; acetic acid; palladium 10% on activated carbon In ethanol at 20℃; under 760.051 Torr; Stage #2: With sodium hydroxide In ethanol; water pH=10;

: C37H59N3O6

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
With hydrogen; ethanolamine; 10% palladium on activated carbon In methanol at 20℃; under 760.051 Torr; for 3h;	87%

: 324763-51-1
aminopivalinamide

: C29H49NO6S

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
With 2-hydroxypyridin; hydrogenchloride; triethylamine In methanol at 80℃;	68%

: 3-amino-2,2-dimethylpropionamide ammonium chloride

: 1,1-dimethylethyl[(1S,3S)-3-[{4-methoxy-3-(3-methoxypropoxy)phenyl}methyl]-4-methyl-1-[tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
Stage #1: 3-amino-2,2-dimethylpropionamide ammonium chloride; 1,1-dimethylethyl[(1S,3S)-3-[{4-methoxy-3-(3-methoxypropoxy)phenyl}methyl]-4-methyl-1-[tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]carbamate; sodium 2-ethylhexanoic acid at 120℃; for 1h; Stage #2: With amine HCl Stage #3: With NaA Product distribution / selectivity;	40%

: (2S,4S,5S,7S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-azido-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
With palladium on activated charcoal; hydrogen In methanol at 20℃; for 3h;	38%

: 324763-47-5
(2S,4S,5S,7S)-N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-azido-4-hydroxy-2-isopropyl-7-(4-methoxy-3-(methoxypropoxy)benzyl)-8-methylnonanamide

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; palladium on activated charcoal In methanol
With 1% Pd/C; hydrogen In ethanol
In methanol
With hydrogen; ethanolamine; palladium 10% on activated carbon In isopropyl alcohol for 3h; Product distribution / selectivity;
With palladium 10% on activated carbon; ammonia; hydrogen In ethanol at 20℃; under 5250.53 Torr;

: 666844-61-7
(2-carbamoyl-2-methylpropyl)carbamic acid benzyl ester

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: H2 / Pd()OH)2/C 2: 65 percent / 2-hydroxypyridine; Et3N 3: TMSCl; phenol / CH2Cl2 View Scheme

: 172900-83-3
(1S,3S)-{1-formyl-3-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-4-methyl-pentyl}-carbamic acid tert-butyl ester

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: Mg 2: 23 percent / H2 / Pd(OH)2/C 3: 38 percent / TPAP; NMMO 4: 65 percent / 2-hydroxypyridine; Et3N 5: TMSCl; phenol / CH2Cl2 View Scheme

: 866030-33-3
(2R,5S)-3,6-diethoxy-2-isopropyl-5-((S)-2-(4-methoxy-3-(3-methoxypropoxy)benzyl)-3-methylbutyl)-2,5-dihydropyrazine

: 173334-57-1
(2S,4S,5S,7S)-5-Amino-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxy-propoxy)-benzyl]-8-methyl-nonanoic acid (2-carbamoyl-2-methyl-propyl)-amide

Conditions

Conditions	Yield
Multi-step reaction with 9 steps 1: HCl / acetonitrile 2: Et3N 3: NaBH4 / ethanol 4: 89 percent / DMSO; ClC(O)C(O)Cl; Et3N / CH2Cl2 5: Mg 6: 23 percent / H2 / Pd(OH)2/C 7: 38 percent / TPAP; NMMO 8: 65 percent / 2-hydroxypyridine; Et3N 9: TMSCl; phenol / CH2Cl2 View Scheme

Raw Materials

Downstream Products

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Chemistry

Structure of Aliskiren (CAS NO.173334-57-1):

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-ylnonanamideMolecular
Empirical Formula of Aliskiren (CAS NO.173334-57-1): C₃₀H₅₃N₃O₆
Molecular Weight: 551.7583 g/mol
H bond acceptors: 9
H bond donors: 6
Freely Rotating Bonds: 21
Index of Refraction: 1.513
Molar Refractivity: 155.53 cm³
Molar Volume: 516.9 cm³
Surface Tension: 40.5 dyne/cm
Index of Refraction: 1.513
Density: 1.067 g/cm³
Flash Point: 406.4 °C
Enthalpy of Vaporization: 114.48 kJ/mol
Boiling Point: 748.4 °C at 760 mmHg
Vapour Pressure: 1.59E-23 mmHg at 25 °C
Product Categories: Chemical Amines; Amines; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals
InChI
InChI=1/C30H53N3O6/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)/t22-,23+,24-,25-/m0/s1
Smiles
C([C@@H](C[C@H](N)[C@H](C[C@@H](C(NCC(C(N)=O)(C)C)=O)C(C)C)O)C(C)C)c1ccc(OC)c(OCCCOC)c1

Specification

Aliskiren , its cas register number is 173334-57-1. It also can be called (2S,4S,5S,7S)-5-Amino-N-(2-carbamoyl-2-methylpropyl)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methylnonanamide and Tekturna . It is an orally active, synthetic nonpeptide renin inhibitor, used to be antihypertensive.

173334-57-1

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