benzyl N-[[[[2-[6-[bis(phenylmethoxycarbonylamino)methylideneamino]hexanoyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-methylsulfanylmethylidene]carbamoyl]carbamate | 204584-69-0

• 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: benzyl N-[[[[2-[6-[bis(phenylmethoxycarbonylamino)methylideneamino]hexanoyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-methylsulfanylmethylidene]carbamoyl]carbamate
• CAS: 204584-69-0
• 化学式: C₄₃H₅₄N₈O₁₁S
• 分子量: 891.015
• InChiKey: FLKMPMIKSVUBKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  63
• 可旋转键数：
  25
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  270
• 氢给体数：
  5
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  benzyl N-[[[[2-[6-[bis(phenylmethoxycarbonylamino)methylideneamino]hexanoyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-methylsulfanylmethylidene]carbamoyl]carbamate 在 三氟乙酸 、 三乙胺 作用下， 以 二氯甲烷 、 四氢呋喃 为溶剂， 反应 0.42h， 以43%的产率得到benzyl N-[[5-[6-[bis(phenylmethoxycarbonylamino)methylideneamino]hexanoyl-methylamino]-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl]carbamoyl]carbamate
  参考文献：
  名称：

  Synthesis and Antimicrobial Evaluation of TAN-1057A/B Analogs.

  摘要：

  TAN-1057A∼D, dipeptides isolated from bacteria Flexibacter sp. PK-74 and PK-176, are new antibiotics with potent antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA). We describe, in detail, the synthesis of several TAN-1057A/B analogs by a convergent route featuring a new method to construct the cyclic amidinourea functional group. The biological activity of these substances against methicillin-resistant Staphylococcus aureus (MRSA) is reported.

  DOI：

  10.7164/antibiotics.51.189
• 作为产物：
  描述：

  、 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 以25%的产率得到benzyl N-[[[[2-[6-[bis(phenylmethoxycarbonylamino)methylideneamino]hexanoyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-methylsulfanylmethylidene]carbamoyl]carbamate
  参考文献：
  名称：

  Synthesis and Antimicrobial Evaluation of TAN-1057A/B Analogs.

  摘要：

  TAN-1057A∼D, dipeptides isolated from bacteria Flexibacter sp. PK-74 and PK-176, are new antibiotics with potent antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA). We describe, in detail, the synthesis of several TAN-1057A/B analogs by a convergent route featuring a new method to construct the cyclic amidinourea functional group. The biological activity of these substances against methicillin-resistant Staphylococcus aureus (MRSA) is reported.

  DOI：

  10.7164/antibiotics.51.189