Water → (1-{2-[(2-Isopropyl-5-methyl-cyclohexanecarbonyl)-amino]-1-phenyl-ethylcarbamoyl}-ethyl)-carbamic acid tert-butyl ester

HRID 295367Notes

Reaction equation

HRID 295367 reaction equation
[C:1](=[O:2])([O:3][C:4]([CH3:5])([CH3:6])[CH3:7])[NH:8][CH:9]([CH3:10])[C:11](=[O:12])[OH:13].[CH2:64]1[O:65][CH2:66][CH2:67][CH2:68]1.[CH3:24][CH2:25][N:26]=[C:27]=[N:28][CH2:29][CH2:30][CH2:31][N:32]([CH3:33])[CH3:34].[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[NH2:35][CH:36]([CH2:37][NH:38][C:39](=[O:40])[CH:41]1[CH:42]([CH:48]([CH3:49])[CH3:50])[CH2:43][CH2:44][CH:45]([CH3:47])[CH2:46]1)[c:51]1[cH:52][cH:53][cH:54][cH:55][cH:56]1.[OH2:57].[OH:14][n:15]1[c:16]2[c:17]([cH:18][cH:19][cH:20][cH:21]2)[n:22][n:23]1>>[C:1](=[O:2])([O:3][C:4]([CH3:5])([CH3:6])[CH3:7])[NH:8][CH:9]([CH3:10])[C:11](=[O:13])[NH:35][CH:36]([CH2:37][NH:38][C:39](=[O:40])[CH:41]1[CH:42]([CH:48]([CH3:49])[CH3:50])[CH2:43][CH2:44][CH:45]([CH3:47])[CH2:46]1)[c:51]1[cH:52][cH:53][cH:54][cH:55][cH:56]1

Participants

8

Reactant 7

HCID 962WaterHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 2684712-N-Boc-aminopropionic acidHCID 668315382-Isopropyl-5-methyl-cyclohexanecarboxylic acid (2-amino-2-phenyl-ethyl)-amide

Product 1

HCID 66831508(1-{2-[(2-Isopropyl-5-methyl-cyclohexanecarbonyl)-amino]-1-phenyl-ethylcarbamoyl}-ethyl)-carbamic acid tert-butyl ester

Sources & evidence

ORD record
ord-45de4c4cab534814b14337492b9066db
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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