Name: β-Secretase inhibitor-STA
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212664667
Cas No:350228-37-4
常用名:β-Secretase inhibitor-STA
IUPAC:(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxy-5-methylhexan-3-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]butanoic acid
IUPAC:(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(2S,3S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}propyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxy-5-methylhexan-3-yl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S,3R)-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]butanoic acid
InChI key:CQTBDEGWLSDJEP-JMAXQNTPSA-N

分子式:C73H118N16O27
分子量:1651.832
氢键供体数 (HBD):24
氢键受体数 (HBA):29
LogP:-11.809896
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O

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