Afalanine → Benzyl 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate

HRID 207232

Reaction equation

HRID 207232 reaction equation
[C:37]([CH3:38])(=[O:39])[NH:40][CH:41]([C:42](=[O:43])[OH:44])[CH2:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1.[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9]([CH:10]([CH2:11][c:12]1[cH:13][cH:14][c:15]([N:18]2[S:19](=[O:33])(=[O:34])[N:20]([CH2:24][c:25]3[cH:26][cH:27][c:28]([O:31][CH3:32])[cH:29][cH:30]3)[C:21](=[O:23])[CH2:22]2)[cH:16][cH:17]1)[NH2:35])=[O:36].[CH3:62][CH2:63][O:64][C:65]([CH3:66])=[O:67].[Cl:68][CH2:69][Cl:70].[OH:52][n:53]1[c:54]2[c:55]([cH:56][cH:57][cH:58][cH:59]2)[n:60][n:61]1>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9]([CH:10]([CH2:11][c:12]1[cH:13][cH:14][c:15]([N:18]2[S:19](=[O:33])(=[O:34])[N:20]([CH2:24][c:25]3[cH:26][cH:27][c:28]([O:31][CH3:32])[cH:29][cH:30]3)[C:21](=[O:23])[CH2:22]2)[cH:16][cH:17]1)[NH:35][C:42]([CH:41]([NH:40][C:37]([CH3:38])=[O:39])[CH2:45][c:46]1[cH:47][cH:48][cH:49][cH:50][cH:51]1)=[O:43])=[O:36]

Participants

6

Reactant 5

HCID 2000AfalanineHCID 6344DichloromethaneHCID 8857Ethyl AcetateHCID 757711-HydroxybenzotriazoleHCID 67139054Benzyl 2-amino-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate

Product 1

HCID 67139941Benzyl 2-[(2-acetamido-3-phenylpropanoyl)amino]-3-[4-[5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoate

Sources & evidence

ORD record
ord-52ec2574a0f14cc2b7aa2e881e5fc0eb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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