Name: Emd 55450
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212711031
Cas No:126657-82-7
常用名:Emd 55450
别名:Emd-55450, Emd55450
IUPAC:benzyl N-(5-{[(1S)-1-[({[(2S,3S)-4-{[(1S,2S)-1-{[(3-amino-5,6-dimethylpyrazin-2-yl)methyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-cyclohexyl-3-hydroxybutan-2-yl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}pentyl)carbamate
IUPAC:benzyl N-(5-{[(1S)-1-[({[(2S,3S)-4-{[(1S,2S)-1-{[(3-amino-5,6-dimethylpyrazin-2-yl)methyl]carbamoyl}-2-methylbutyl]carbamoyl}-1-cyclohexyl-3-hydroxybutan-2-yl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}pentyl)carbamate
InChI key:HHGJXWXMIPQAKO-XJSDINBQSA-N

分子式:C49H71N9O8
分子量:914.162
氢键供体数 (HBD):8
氢键受体数 (HBA):10
LogP:3.097681
SMILES:CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)NCc1nc(C)c(C)nc1N
SMILES:CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCNC(=O)OCc1ccccc1)C(=O)NCc1nc(C)c(C)nc1N

Emd 55450 is a synthetic renin antagonist. It is an analog of EMD 55068 with terminal amino group blocked by benzyloxycarbonyl group.

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