HIT218698063 - (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-({[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-amino-3-methylbutanamido]acetamido}-3-hydroxybutanamido]propanamido]-4-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]propanamido]butanoic acid, 26RFa

(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-({[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-amino-3-methylbutanamido]acetamido}-3-hydroxybutanamido]propanamido]-4-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]propanamido]butanoic acid, 26RFa

sdf文件结构编辑类似物检索

HIT ID: HIT218698063

Cas No: 881640-56-8

分子式: C127H197N37O36

分子量: 2818.196

常用名: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-({[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-amino-3-methylbutanamido]acetamido}-3-hydroxybutanamido]propanamido]-4-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]propanamido]butanoic acid, 26RFa

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-({[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methyl)carbamoyl]-2-carbamoylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carboxypropyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-amino-3-methylbutanamido]acetamido}-3-hydroxybutanamido]propanamido]-4-methylpentanamido]acetamido}-3-hydroxypropanamido]-4-methylpentanamido]propanamido]butanoic acid

SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)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)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI key: QPWYMHBRJDWMIS-AULSSRMGSA-N