Water → 4-[2-(2-{[2-(Tert-butoxycarbonyl-methyl-amino)-acetyl]-methyl-amino}-acetoxy)-4-methyl-pentanoyl]-piperazine-1-carboxylic acid benzyl ester

HRID 298414Notes

Reaction equation

HRID 298414 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][C:10](=[O:11])[N:12]([CH3:13])[CH2:14][C:15](=[O:16])[OH:17])[CH3:18].[CH2:52]([c:53]1[cH:54][cH:55][cH:56][cH:57][cH:58]1)[O:59][C:60](=[O:61])[N:62]1[CH2:63][CH2:64][N:65]([C:68]([CH:69]([CH2:70][CH:71]([CH3:72])[CH3:73])[OH:74])=[O:75])[CH2:66][CH2:67]1.[CH2:76]1[O:77][CH2:78][CH2:79][CH2:80]1.[CH:43]([N:44]([CH:45]([CH3:46])[CH3:47])[CH2:48][CH3:49])([CH3:50])[CH3:51].[Cl:81][CH2:82][Cl:83].[OH2:84].[P-:19]([F:20])([F:21])([F:22])([F:23])([F:24])[F:25].[n:26]1([O:27][C:28]([N:29]([CH3:30])[CH3:31])=[N+:32]([CH3:33])[CH3:34])[c:35]2[cH:36][cH:37][cH:38][cH:39][c:40]2[n:41][n:42]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]([CH2:9][C:10](=[O:11])[N:12]([CH3:13])[CH2:14][C:15]([O:16][CH:69]([C:68]([N:65]1[CH2:64][CH2:63][N:62]([C:60]([O:59][CH2:52][c:53]2[cH:54][cH:55][cH:56][cH:57][cH:58]2)=[O:61])[CH2:67][CH2:66]1)=[O:75])[CH2:70][CH:71]([CH3:72])[CH3:73])=[O:17])[CH3:18]

Participants

9

Reactant 8

HCID 962WaterHCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 9886HexafluorophosphateHCID 81531DiisopropylethylamineHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 513582342-(2-((tert-Butoxycarbonyl)(methyl)amino)-N-methylacetamido)acetic acidHCID 670985604-(2-Hydroxy-4-methyl-pentanoyl)-piperazine-1-carboxylic acid benzyl ester

Product 1

HCID 670984054-[2-(2-{[2-(Tert-butoxycarbonyl-methyl-amino)-acetyl]-methyl-amino}-acetoxy)-4-methyl-pentanoyl]-piperazine-1-carboxylic acid benzyl ester

Sources & evidence

ORD record
ord-95fc5ffc66504b5cb3c2d5535d386484
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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