(8S,9S,13S)-methyl 8-(2-acetoxyethyl)-9-(((S)-1-tert-butoxy-4-methy l-1-oxopentan-2-yl)carbamoyl)-6-((tert-butoxycarbonyl)amino)-13-isopropyl-2,2-dimethyl-4,11-dioxo-3-oxa-5,7,10,12-tetraazatetradec-5-en-14-oate | 1370043-58-5

• 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: (8S,9S,13S)-methyl 8-(2-acetoxyethyl)-9-(((S)-1-tert-butoxy-4-methy l-1-oxopentan-2-yl)carbamoyl)-6-((tert-butoxycarbonyl)amino)-13-isopropyl-2,2-dimethyl-4,11-dioxo-3-oxa-5,7,10,12-tetraazatetradec-5-en-14-oate
• 英文别名: tert-butyl (2S)-2-[[(2S,3S)-5-acetyloxy-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoate
• CAS: 1370043-58-5
• 化学式: C₃₅H₆₂N₆O₁₂
• 分子量: 758.91
• InChiKey: ZAJXHDHLQWPCQE-QORCZRPOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  53
• 可旋转键数：
  24
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  238
• 氢给体数：
  5
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  (8S,9S,13S)-methyl 8-(2-acetoxyethyl)-9-(((S)-1-tert-butoxy-4-methy l-1-oxopentan-2-yl)carbamoyl)-6-((tert-butoxycarbonyl)amino)-13-isopropyl-2,2-dimethyl-4,11-dioxo-3-oxa-5,7,10,12-tetraazatetradec-5-en-14-oate 在 偶氮二甲酸二异丙酯 、 [tert-Bu₂SnCl(OH)]₂ 、 三苯基膦 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 30.0h， 生成 (S)-tert-butyl 2-((tert-butoxycarbonyl)imino)-4-((4S,8S,11S)-11-isobutyl-4-isopropyl-14,14-dimethyl-3,6,9,12-tetraoxo-2,13-dioxa-5,7,10-triazapentadecan-8-yl)-tetrahydropyrimidine-1(2H)-carboxylate
  参考文献：
  名称：

  Synthesis of Ureidomuraymycidine Derivatives for Structure– Activity Relationship Studies of Muraymycins

  摘要：

  One of the key constituents of the muraymycins is the 6-membered cyclic guanidine, (2S,3S)-muraymycidine (or epi-capreomycidine). In order to diversify the structure of the oligopeptide moiety of the muraymycins for thorough structure activity relationship studies, we have developed a highly stereoselective synthesis of ureidomuraymycidine derivatives with the lactone 4a.

  DOI：

  10.1021/jo300205b
• 作为产物：
  描述：

  C₂₂H₄₁N₃O₇ 在 三乙胺 、 三氟乙酸 、 mercury dichloride 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 26.5h， 生成 (8S,9S,13S)-methyl 8-(2-acetoxyethyl)-9-(((S)-1-tert-butoxy-4-methy l-1-oxopentan-2-yl)carbamoyl)-6-((tert-butoxycarbonyl)amino)-13-isopropyl-2,2-dimethyl-4,11-dioxo-3-oxa-5,7,10,12-tetraazatetradec-5-en-14-oate
  参考文献：
  名称：

  Synthesis of Ureidomuraymycidine Derivatives for Structure– Activity Relationship Studies of Muraymycins

  摘要：

  One of the key constituents of the muraymycins is the 6-membered cyclic guanidine, (2S,3S)-muraymycidine (or epi-capreomycidine). In order to diversify the structure of the oligopeptide moiety of the muraymycins for thorough structure activity relationship studies, we have developed a highly stereoselective synthesis of ureidomuraymycidine derivatives with the lactone 4a.

  DOI：

  10.1021/jo300205b