[D-Pen2, Pen5]-Enkephalin

Base Information

• Chemical Name: [D-Pen2, Pen5]-Enkephalin
• CAS No.: 88373-72-2
• Molecular Formula: C₃₀H₃₉N₅O₇S₂
• Molecular Weight: 645.801
• DSSTox Substance ID: DTXSID50439861
• Nikkaji Number: J898.977J
• Wikidata: Q82255956
• Mol file: 88373-72-2.mol

Synonyms:[D-Pen2, Pen5]-Enkephalin;[DPen2, Pen5] Enkephalin;88373-72-2;(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid;H-Tyr-D-Pen-Gly-Phe-Pen-OH;DTXSID50439861;HY-P3546;CS-0615611;(4R,7S,13S)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

Chemical Property of [D-Pen2, Pen5]-Enkephalin

Chemical Property:

• PSA: 250.55000
• LogP: 3.18970
• Storage Temp.: −20°C
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 645.22909095
• Heavy Atom Count: 44
• Complexity: 1040

Purity/Quality:

99% ^*data from raw suppliers

[D-Pen2, D-Pen5] Enkephalin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C
• Isomeric SMILES: CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C

Technology Process of [D-Pen2, Pen5]-Enkephalin

There total 3 articles about [D-Pen2, Pen5]-Enkephalin 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: 65.0%

D-pen2,5-enkephalin (100111-01-1) → (4S,7S,13S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid (88373-73-3,88373-72-2,88381-29-7)

Guidance literature:

With tetrachloromethane; tetrabutyl ammonium fluoride; water; In tetrahydrofuran; dichloromethane; at 20 ℃; for 0.166667h;

DOI:10.1016/S0040-4039(99)00926-0

Reference yield:

BOC-glycine (4530-20-5) + N-tert-butoxycarbonyl-L-phenylalanine (13734-34-4) + Boc-Tyr-OH (3978-80-1) + Nα-Boc-(S-p-MeBzl)-D-penicillamine (115962-34-0) → (4S,7S,13S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid (88373-73-3,88373-72-2,88381-29-7)

Guidance literature:

Multistep reaction;

DOI:10.1021/ja954241w

Reference yield:

BOC-glycine (4530-20-5) + N-tert-butoxycarbonyl-L-phenylalanine (13734-34-4) + Boc-Tyr-OH (3978-80-1) + Nα-(tert-butyloxycarbonyl)-S-(p-methylbenzyl)-D-penicillamine → (4S,7S,13S)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triaza-cyclotetradecane-4-carboxylic acid (88373-73-3,88373-72-2,88381-29-7)

Guidance literature:

Multistep reaction;

DOI:10.1021/jm00110a010

upstream raw materials:

BOC-glycine

N-tert-butoxycarbonyl-L-phenylalanine

Boc-Tyr-OH

N^α-Boc-(S-p-MeBzl)-D-penicillamine

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