HIT218698024 - (4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S,3S)-1-[(2S)-2-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carboxy-2-acetamidopropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]butanoic acid, Acetyl-Calpastatin(184-210)(human)

(4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S,3S)-1-[(2S)-2-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carboxy-2-acetamidopropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]butanoic acid, Acetyl-Calpastatin(184-210)(human)

sdf文件结构编辑类似物检索

HIT ID: HIT218698024

Cas No: 123714-50-1

分子式: C142H230N36O44S

分子量: 3177.67

常用名: (4S)-4-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S,3S)-1-[(2S)-2-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carboxy-2-acetamidopropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]butanoic acid, Acetyl-Calpastatin(184-210)(human)

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-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(2S,3S)-1-[(2S)-2-[(2S)-2-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}butyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carboxy-2-acetamidopropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]butanoic acid

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O

InChI key: ZXJCOYBPXOBJMU-HSQGJUDPSA-N