(2S,2'S)-N,N'-((2S,3S,5S)-3-Hydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido(-3-methylbutanamide)

Base Information

• Chemical Name: (2S,2'S)-N,N'-((2S,3S,5S)-3-Hydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido(-3-methylbutanamide)
• CAS No.: 869368-48-9
• Molecular Formula: C₄₆H₆₆N₈O₅S₂
• Molecular Weight: 875.213
• UNII: 42DVW90Y6N
• Nikkaji Number: J3.400.979A
• Wikidata: Q27258536
• Mol file: 869368-48-9.mol

Synonyms:869368-48-9;Ritonavir specified impurity T [EP];42DVW90Y6N;(2S,2'S)-N,N'-((2S,3S,5S)-3-Hydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido(-3-methylbutanamide);(2S)-N-((1S,2S,4S)-1-Benzyl-2-hydroxy-4-(((2S)-3-methyl-2-((methyl((2-(1-methylethyl)thiazol-4-yl)methyl)carbamoyl)amino)butanoyl)amino)-5-phenylpentyl)-3-methyl-2-((methyl((2-(1-methylethyl)thiazol-4-yl)methyl)carbamoyl)amino)butanamide;(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide;2,5,10,13-Tetraazatetradecanediamide, 7-hydroxy-N1,N14-dimethyl-3,12-bis(1-methylethyl)-N1,N14-bis((2-(1-methylethyl)-4-thiazolyl)methyl)-4,11-dioxo-6,9-bis(phenylmethyl)-, (3S,6S,7S,9S,12S)-;(3S,6S,7S,9S,12S)-7-Hydroxy-N1,N14-dimethyl-3,12-bis(1-methylethyl)-N1,N14-bis[[2-(1-methylethyl)-4-;UNII-42DVW90Y6N;SCHEMBL2913540;RITONAVIR IMPURITY T [EP IMPURITY];Q27258536;(3S,6S,7S,9S,12S)-7-Hydroxy-N1,N14-dimethyl-3,12-bis(1-methylethyl)-N1,N14-bis[[2-(1-methylethyl)-4-thiazolyl]methyl]-4,11-dioxo-6,9-bis(phenylmethyl)-2,5,10,13-tetraazatetradecanediamide

Chemical Property of (2S,2'S)-N,N'-((2S,3S,5S)-3-Hydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido(-3-methylbutanamide)

Chemical Property:

• XLogP3: 7.5
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 21
• Exact Mass: 874.45975958
• Heavy Atom Count: 61
• Complexity: 1360

Purity/Quality:

> 95% ^*data from raw suppliers

(3S,6S,7S,9S,12S)-7-Hydroxy-N1,N14-dimethyl-3,12-bis(1-methylethyl)-N1,N14-bis[[2-(1-methylethyl)-4-thiazolyl]methyl]-4,11-dioxo-6,9-bis(phenylmethyl)-2,5,10,13-tetraazatetradecanediamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O
• Isomeric SMILES: CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)N(C)CC4=CSC(=N4)C(C)C)O
• Uses: (3S,6S,7S,9S,12S)-7-Hydroxy-N1,N14-dimethyl-3,12-bis(1-methylethyl)-N1,N14-bis[[2-(1-methylethyl)-4-thiazolyl]methyl]-4,11-dioxo-6,9-bis(phenylmethyl)-2,5,10,13-tetraazatetradecanediamide (Ritonavir EP Impurity T) is an impurity of Ritonavir (R535000), which is a selective HIV protease inhibitor.

Technology Process of (2S,2'S)-N,N'-((2S,3S,5S)-3-Hydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido(-3-methylbutanamide)

There total 2 articles about (2S,2'S)-N,N'-((2S,3S,5S)-3-Hydroxy-1,6-diphenylhexane-2,5-diyl)bis(2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido(-3-methylbutanamide) 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:

N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]-L-valinyl hydroxysuccinimide ester (224631-15-6) + (2S,3S,5S)-2-[N-[N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]vanilyl]amino]-5-amino-1,6-diphenyl-3-hydroxyhexane (869368-50-3) → (2S,3S,5S)-2,5-bis-[N-[N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]valinyl]amino]-1,6-diphenyl-3-hydroxyhexane (869368-48-9)

Guidance literature:

In chloroform;

Reference yield:

(2S,3S,5S)-2-[N-[N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]vanilyl]amino]-5-amino-1,6-diphenyl-3-hydroxyhexane (869368-50-3) + N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine (154212-61-0) → (2S,3S,5S)-2,5-bis-[N-[N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]valinyl]amino]-1,6-diphenyl-3-hydroxyhexane (869368-48-9)

Guidance literature:

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine; With benzotriazol-1-ol; dicyclohexyl-carbodiimide; In tetrahydrofuran;

(2S,3S,5S)-2-[N-[N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]vanilyl]amino]-5-amino-1,6-diphenyl-3-hydroxyhexane; In tetrahydrofuran;

upstream raw materials:

N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]-L-valinyl hydroxysuccinimide ester

(2S,3S,5S)-2-[N-[N-[[N-methyl-N-[(2-isopropyl-4-thiazolyl)methyl]amino]carbonyl]vanilyl]amino]-5-amino-1,6-diphenyl-3-hydroxyhexane

N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine