Water → {4-[3-({2-[(4-Cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-propionylamino]-butyl}-carbamic acid tert-butyl ester

HRID 689239Notes

Reaction equation

HRID 689239 reaction equation
[B-:35]([F:36])([F:37])([F:38])[F:39].[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([NH:9][CH2:10][c:11]2[n:12][c:13]3[c:14]([n:15]2[CH3:16])[cH:17][cH:18][c:19]([C:21](=[O:22])[N:23]([CH2:24][CH2:25][C:26](=[O:27])[OH:28])[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:20]3)[cH:7][cH:8]1.[C:64]([CH3:65])([CH3:66])([CH3:67])[O:68][C:69]([NH:70][CH2:71][CH2:72][CH2:73][CH2:74][NH2:75])=[O:76].[CH3:57][N:58]1[CH2:59][CH2:60][O:61][CH2:62][CH2:63]1.[CH3:83][CH2:84][O:85][C:86](=[O:87])[CH3:88].[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH2:82].[n:40]1([O:41][C:42]([N:43]([CH3:44])[CH3:45])=[N+:46]([CH3:47])[CH3:48])[c:49]2[cH:50][cH:51][cH:52][cH:53][c:54]2[n:55][n:56]1>>[C:1](#[N:2])[c:3]1[cH:4][cH:5][c:6]([NH:9][CH2:10][c:11]2[n:12][c:13]3[c:14]([n:15]2[CH3:16])[cH:17][cH:18][c:19]([C:21](=[O:22])[N:23]([CH2:24][CH2:25][C:26](=[O:27])[NH:75][CH2:74][CH2:73][CH2:72][CH2:71][NH:70][C:69]([O:68][C:64]([CH3:65])([CH3:66])[CH3:67])=[O:76])[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:20]3)[cH:7][cH:8]1

Participants

9

Reactant 8

HCID 962WaterHCID 4351tert-butyl N-(4-aminobutyl)carbamateHCID 6228DimethylformamideHCID 79724-MethylmorpholineHCID 8857Ethyl AcetateHCID 26255TetrafluoroborateHCID 130500O-benzotriazol-1-yl-tetramethyluroniumHCID 580694233-({2-[(4-Cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-propionic acid

Product 1

HCID 66706504{4-[3-({2-[(4-Cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-propionylamino]-butyl}-carbamic acid tert-butyl ester

Sources & evidence

ORD record
ord-95713b36aa7842d7abb891bb6b2a49fc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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