(4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]butanoic acid, N-Acetyl-α-Endorphin
HIT218698416
sdf文件结构编辑类似物检索
HIT ID: HIT218698416
Cas No: 88264-63-5
分子式: C79H122N18O27S
分子量: 1788
常用名: (4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]butanoic acid, N-Acetyl-α-Endorphin
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (4S)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}propyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]butanoic acid
SMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
InChI key: OAEFPDJOJNEWON-HRSDYLDXSA-N
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