(S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido)-4-methylpentanoic acid | 1079389-07-3

• 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: (S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido)-4-methylpentanoic acid
• 英文别名: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• CAS: 1079389-07-3
• 化学式: C₃₈H₆₄N₁₂O₈
• 分子量: 817.002
• InChiKey: VKRHWQSYQJLEBD-WPMUBMLPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4
• 重原子数：
  58
• 可旋转键数：
  24
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  349
• 氢给体数：
  11
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  hex-5-ynoic acid 2,5-dioxo-pyrrolidin-1-yl ester 、 (S)-2-((S)-2-((S)-2-((S)-1-((S)-2-((S)-2-amino-5-guanidinopentanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-3-(4-hydroxyphenyl)propanamido)-4-methylpentanamido)-4-methylpentanoic acid 以 乙腈 为溶剂， 反应 6.0h， 以69%的产率得到
  参考文献：
  名称：

  Synthesis of neurotensin(8–13)–phosphopeptide heterodimers via click chemistry

  摘要：

  Two neurotensin(8-13)-containing peptide heterodimers were prepared via copper(I)-mediated click chemistry. The resulting peptide dimers could be obtained in 28-31% yield after HPLC purification. Neurotensin( 8-13)-containing peptide dimers were used in an in vitro binding assay to determine binding affinity towards the neurotensin receptor-1 (NTR1). The determined IC50 values of 8.3 mu M and 0.7 mu M indicate only very low binding affinity of the neurotensin(8-13)-containing peptide heterodimers towards the NTR1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.038

文献信息

• Synthesis of neurotensin(8–13)–phosphopeptide heterodimers via click chemistry
  作者：Susan Richter、Theres Ramenda、Ralf Bergmann、T. Kniess、Joerg Steinbach、Jens Pietzsch、Frank Wuest

  DOI：10.1016/j.bmcl.2010.04.038

  日期：2010.6

  Two neurotensin(8-13)-containing peptide heterodimers were prepared via copper(I)-mediated click chemistry. The resulting peptide dimers could be obtained in 28-31% yield after HPLC purification. Neurotensin( 8-13)-containing peptide dimers were used in an in vitro binding assay to determine binding affinity towards the neurotensin receptor-1 (NTR1). The determined IC50 values of 8.3 mu M and 0.7 mu M indicate only very low binding affinity of the neurotensin(8-13)-containing peptide heterodimers towards the NTR1. (C) 2010 Elsevier Ltd. All rights reserved.