HIT218698057 - (4S)-4-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[({[(2S,3R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-carbamoyl-1-oxopropan-2-yl]carbamoyl}-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}butanoic acid, RVG

(4S)-4-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[({[(2S,3R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-carbamoyl-1-oxopropan-2-yl]carbamoyl}-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}butanoic acid, RVG

sdf文件结构编辑类似物检索

HIT ID: HIT218698057

Cas No: 115136-25-9

分子式: C141H217N43O43S2

分子量: 3266.67

常用名: (4S)-4-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[({[(2S,3R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-carbamoyl-1-oxopropan-2-yl]carbamoyl}-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}butanoic acid, RVG

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (4S)-4-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[({[(2S,3R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-5-amino-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}pentyl]carbamoyl}methyl)carbamoyl]-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pyrrolidin-1-yl]-3-carbamoyl-1-oxopropan-2-yl]carbamoyl}-4-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}butanoic acid

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(O)=O

InChI key: DJQBEZQYWXRHKU-QIWWHTRUSA-N