Name: Erepdekinra
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT218850938
Cas No:2641313-47-3
常用名:Erepdekinra
IUPAC:(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}propanamido]propanoic acid
IUPAC:(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}propanamido]propanoic acid
InChI key:YIXJTJKQQNLLRJ-FGAVTVSPSA-N

分子式:C88H130N22O22
分子量:1848.14
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O

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