(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide

Base Information

• Chemical Name: (3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide
• CAS No.: 136522-17-3
• Molecular Formula: C24H39 N3 O2
• Molecular Weight: 401.593
• European Community (EC) Number: 430-230-0
• DSSTox Substance ID: DTXSID90628696
• ChEMBL ID: CHEMBL3706527
• Mol file: 136522-17-3.mol

Synonyms:136522-17-3;(3S,4aS,8aS)-2-((2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl)-N-(tert-butyl)decahydroisoquinoline-3-carboxamide;EC 430-230-0;(3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide;(3S,4a,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinolin-3-carboxamide;(3S,4as,8as)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydroisoquinoline-3-carboxamide;[3S-[2(2S*,3R),3a,4ab,8ab]]-2-(3-Amino-2-hydroxy-4-phenylbutyl)-N-(1,1-dimethylethyl)decahydro-3-Isoquinolinecarboxamide;SCHEMBL561734;CHEMBL3706527;DTXSID90628696;A857090;J-501280;(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-tert-butyldecahydro-3-isoquinolinecarboxamide;2-(3(S)-amino-2(R)-hydroxy-4-phenylbutyl)-N-t-butyl-decahydro-(4aS ,8aS)-isoquinoline-3(S)-carboxamide;2-(3(S)-amino-2(R)-hydroxy-4-phenylbutyl)-N-t-butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide;2-[3 (S)-amino-2(R)-hydroxy-4-phenyl-butyl]-N-tert.butyldecahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4 -phenylbutyl]-N-tert.butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenyl-butyl]-N-tert.butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N -tert.butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N-tert. -butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N-tert.-butyl-decahydro-(4aS, 8aS)-isoquinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N-tert.butyl-decahydro-(4aS, 8aS)- isoquinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N-tert.butyl-decahydro-(4aS, 8aS)-isoquinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N-tert.butyl-decahydro-(4aS,8aS)-iso -quinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N-tert.butyl-decahydro-(4aS,8aS)-iso quinoline-3(S)-carboxamide;2-[3(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N-tert.butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide;2-[3-(S)-amino-2(R)-hydroxy-4-phenylbutyl]-N-tert.-butyl-decahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide

Chemical Property of (3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide

Chemical Property:

• PSA: 78.59000
• Density: 1.078
• LogP: 3.74180
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly) Methanol (Slightly)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 401.30422750
• Heavy Atom Count: 29
• Complexity: 527

Purity/Quality:

99.9% ^*data from raw suppliers

(3S,4aS,8aS)-2-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-52/53
• Safety Statements: 22-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)N)O
• Isomeric SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)N)O
• Uses: (3S,4aS,8aS)-

Technology Process of (3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide

There total 72 articles about (3S,4aS,8aS)-2-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-tert-butyldecahydroisoquinoline-3-carboxamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

N-tert-butyl-2-<2(R)-hydroxy-4-phenyl-3(S)-azidobutyl>decahydro(4aS,8aS)-isoquinoline-3(S)-carboxamide (136465-90-2) → cis-N-butyldecahydro-2-<2(R)-hydroxy-4-phenyl-3(S)-aminobutyl>-(4aS,8aS)-isoquinoline-3(S)-carboxamide (136522-17-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In tetrahydrofuran; methanol; acetic acid; under 760 Torr;

DOI:10.1021/ja00055a069

Reference yield: 100.0%

2-<3(S)-(Benzyloxyformamido)-2(R)-hydroxy-4-phenylbutyl>-N-tert-butyldecahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide (137431-05-1) → cis-N-butyldecahydro-2-<2(R)-hydroxy-4-phenyl-3(S)-aminobutyl>-(4aS,8aS)-isoquinoline-3(S)-carboxamide (136522-17-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 24h;

DOI:10.1021/jo00092a026

Reference yield: 98.0%

[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid methyl ester (178680-13-2) → cis-N-butyldecahydro-2-<2(R)-hydroxy-4-phenyl-3(S)-aminobutyl>-(4aS,8aS)-isoquinoline-3(S)-carboxamide (136522-17-3)

Guidance literature:

With sodium hydroxide; In ethanol; at 80 ℃;

upstream raw materials:

[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid tert-butyl ester

N-tert-butyl-2-<2(R)-hydroxy-4-phenyl-3(S)-azidobutyl>decahydro(4aS,8aS)-isoquinoline-3(S)-carboxamide

2-<3(S)-(Benzyloxyformamido)-2(R)-hydroxy-4-phenylbutyl>-N-tert-butyldecahydro-(4aS,8aS)-isoquinoline-3(S)-carboxamide

N-tert-Butyldecahydro-2-(2(R)-hydroxy-4-phenyl-3(S)phthalimidobutyl)-(4aS,8aS)-isoquinoline-3(S)-carboxamide

Downstream raw materials:

L-739,594

L-739-594

[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-propyl]-carbamic acid (R)-(tetrahydro-furan-3-yl) ester

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