Aniline → tert-Butyl [2-({4-[2-anilino-1-({[(methylamino)carbonyl]amino}methyl)-2-oxoethyl]-benzoyl}amino)-4-(3-thienyl)phenyl]carbamate

HRID 2347579Notes

Reaction equation

HRID 2347579 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([NH:20][C:21](=[O:22])[c:23]2[cH:24][cH:25][c:26]([CH:29]([C:30](=[O:31])[OH:32])[CH2:33][NH:34][C:35](=[O:36])[NH:37][CH3:38])[cH:27][cH:28]2)[cH:11][c:12](-[c:15]2[cH:16][s:17][cH:18][cH:19]2)[cH:13][cH:14]1.[CH3:39][CH2:40][N:41]=[C:42]=[N:43][CH2:44][CH2:45][CH2:46][N:47]([CH3:48])[CH3:49].[NH2:60][c:61]1[cH:62][cH:63][cH:64][cH:65][cH:66]1.[O:67]=[CH:68][N:69]([CH3:70])[CH3:71].[OH:50][n:51]1[c:52]2[c:53]([cH:54][cH:55][cH:56][cH:57]2)[n:58][n:59]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[c:10]([NH:20][C:21](=[O:22])[c:23]2[cH:24][cH:25][c:26]([CH:29]([C:30](=[O:31])[NH:60][c:61]3[cH:62][cH:63][cH:64][cH:65][cH:66]3)[CH2:33][NH:34][C:35](=[O:36])[NH:37][CH3:38])[cH:27][cH:28]2)[cH:11][c:12](-[c:15]2[cH:16][s:17][cH:18][cH:19]2)[cH:13][cH:14]1

Participants

6

Reactant 5

HCID 6115AnilineHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 576119482-[4-({[2-[(Tert-butoxycarbonyl)amino]-5-(3-thienyl)phenyl]amino}carbonyl)-phenyl]-3-{[(methylamino)carbonyl]amino}propanoic acid

Product 1

HCID 57611898tert-Butyl [2-({4-[2-anilino-1-({[(methylamino)carbonyl]amino}methyl)-2-oxoethyl]-benzoyl}amino)-4-(3-thienyl)phenyl]carbamate

Sources & evidence

ORD record
ord-47ce9c20d10d494a876537ef90327061
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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