(4S,7S)-7-[[(2R)-2-[[(2R)-2-[2-[(2S)-4-amino-1-[(2S)-2-[2-[[(2S)-4-[[(2R)-1-[[(2R,3S)-2-hydroxy-6-[[(2R)-2-[2-[3-(4-hydroxyphenyl)-1-oxo-1-propoxypropan-2-yl]hydrazinyl]-3-sulfanylpropanoyl]amino]-4,5-dioxohexan-3-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxobutan-2-yl]amino]acetyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]hydrazinyl]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-[2-[(2R)-1-[[(2R)-4-(disulfanyl)-3-oxo-1-sulfanylbutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]hydrazinyl]-8-(4-hydroxyphenyl)-5,6-dioxooctanoic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (4S,7S)-7-[[(2R)-2-[[(2R)-2-[2-[(2S)-4-amino-1-[(2S)-2-[2-[[(2S)-4-[[(2R)-1-[[(2R,3S)-2-hydroxy-6-[[(2R)-2-[2-[3-(4-hydroxyphenyl)-1-oxo-1-propoxypropan-2-yl]hydrazinyl]-3-sulfanylpropanoyl]amino]-4,5-dioxohexan-3-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxobutan-2-yl]amino]acetyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]hydrazinyl]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-[2-[(2R)-1-[[(2R)-4-(disulfanyl)-3-oxo-1-sulfanylbutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]hydrazinyl]-8-(4-hydroxyphenyl)-5,6-dioxooctanoic acid
• 化学式: C₆₅H₉₇N₁₅O₂₁S₈
• 分子量: 1681.1
• InChiKey: UKOZIPNEIZGIGW-NZUCRKSDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.2
• 重原子数：
  109
• 可旋转键数：
  57
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  581
• 氢给体数：
  25
• 氢受体数：
  37

文献信息

• [EN] LINACLOTIDE COMPOSITIONS<br/>[FR] COMPOSITIONS DE LINACLOTIDE
  申请人：FOREST LAB HOLDINGS LTD

  公开号：WO2014088623A1

  公开（公告）日：2014-06-12

  The present invention is directed to stable linaclotide compositions and methods of treating gastrointestinal disorders in patients in need thereof by providing the stable linaclotide compositions. The present invention relates in some embodiments to stable linaclotide compositions that comprises linaclotide, a sterically hindered primary amine, a divalent metal cation and a formaldehyde scavenger compound.