(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-(carbamoylmethylcarbamoyl)-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}ethyl]carbamoyl}-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S,3R)-3-hydroxy-2-(2-tetradecanamidoacetamido)butanamido]propanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-3-(3H-imidazol-4-yl)propanamido]butanamido]-4-methylpentanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]acetamido}propanamido]propanamido]-3-hydroxypropanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-phenylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]hexanamido]-3-carboxypropanamido]-3-(3H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}butanoic acid

sdf文件结构编辑类似物检索

HIT ID: HIT219478899

Cas No: 2012558-47-1

分子式: C248H355N65O72

分子量: 5398.951

常用名: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-(carbamoylmethylcarbamoyl)-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}ethyl]carbamoyl}-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S,3R)-3-hydroxy-2-(2-tetradecanamidoacetamido)butanamido]propanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-3-(3H-imidazol-4-yl)propanamido]butanamido]-4-methylpentanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]acetamido}propanamido]propanamido]-3-hydroxypropanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-phenylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]hexanamido]-3-carboxypropanamido]-3-(3H-imidazol-4-yl)propanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}butanoic acid

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-carbamoylethyl]carbamoyl}ethyl]carbamoyl}-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S,3R)-3-hydroxy-2-(2-tetradecanamidoacetamido)butanamido]propanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]acetamido}-3-phenylpropanamido]-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-3-(1H-imidazol-5-yl)propanamido]butanamido]-4-methylpentanamido]-3-carboxypropanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]acetamido}propanamido]propanamido]-3-hydroxypropanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-carboxypropanamido]-3-phenylpropanamido]propanoyl]pyrrolidin-2-yl]formamido}propanamido]hexanamido]-3-carboxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(1H-indol-3-yl)propanoyl]pyrrolidin-2-yl]formamido}butanoic acid

SMILES: CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(N)=O

InChI key: WQNDXLHKAMIGEX-WOAPPVHJSA-N