Name: Ebiratide
Rating: 5 (10 reviews)

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sdf 文件

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类似物检索

HIT ID:HIT212718854
Cas No:105250-86-0
常用名:Ebiratide
别名:Ebiratidum, Ebiratida
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1R)-5-amino-1-[(8-aminooctyl)[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl]pentyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-amino-4-methanesulfonylbutanamido]butanoic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S)-1-{[(1R)-5-amino-1-[(8-aminooctyl)[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl]pentyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-4-[(2S)-2-amino-4-methanesulfonylbutanamido]butanoic acid
InChI key:UMGYZFNFUVMLKV-BDPXDZDXSA-N

分子式:C48H73N11O10S
分子量:996.24
氢键供体数 (HBD):10
氢键受体数 (HBA):14
LogP:-4.0986753
SMILES:CS(=O)(=O)CC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N(CCCCCCCCN)[C@@H](Cc1ccccc1)C(N)=O
SMILES:CS(=O)(=O)CC[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N(CCCCCCCCN)[C@@H](Cc1ccccc1)C(N)=O

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