(S)-4-Methyl-2-[(R)-4-methyl-2-(3-methylamino-propionylamino)-pentanoylamino]-pentanoic acid (S)-1-[((S)-1-benzyloxycarbonyl-2-phenyl-ethyl)-methyl-carbamoyl]-3-methyl-butyl ester | 223270-88-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (S)-4-Methyl-2-[(R)-4-methyl-2-(3-methylamino-propionylamino)-pentanoylamino]-pentanoic acid (S)-1-[((S)-1-benzyloxycarbonyl-2-phenyl-ethyl)-methyl-carbamoyl]-3-methyl-butyl ester
• CAS: 223270-88-0
• 化学式: C₃₉H₅₈N₄O₇
• 分子量: 694.912
• InChiKey: SVQYFKXFCFYDDB-WNQXLSPZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.43
• 重原子数：
  50.0
• 可旋转键数：
  21.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  143.14
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  (S)-4-Methyl-2-[(R)-4-methyl-2-(3-methylamino-propionylamino)-pentanoylamino]-pentanoic acid (S)-1-[((S)-1-benzyloxycarbonyl-2-phenyl-ethyl)-methyl-carbamoyl]-3-methyl-butyl ester 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 、 乙酸乙酯 为溶剂， 生成 Me-bAla-D-Leu-Leu-OLeu-N(Me)Phe-OH
  参考文献：
  名称：

  Synthesis and evaluation of backbone/amide-modified analogs of leualacin

  摘要：

  Leualacin (1), a cyclic depsi-pentapeptide, and its backbone/amide-modified analogs 2-4 were synthesized. Amide analogue 3 exhibited stronger vasodilatory effects. It also strongly inhibited collagen- and arachidonic acid (AA)induced platelet aggregations with IC(50)s of 0.6 mu M and 2.0 mu M, respectively (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00038-4
• 作为产物：
  描述：

  H-L-Leu-O-L-Leu-N(Me)-L-Phe phenylmethyl ester 在 双(2-氧代-3-恶唑烷基)次磷酰氯 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 生成 (S)-4-Methyl-2-[(R)-4-methyl-2-(3-methylamino-propionylamino)-pentanoylamino]-pentanoic acid (S)-1-[((S)-1-benzyloxycarbonyl-2-phenyl-ethyl)-methyl-carbamoyl]-3-methyl-butyl ester
  参考文献：
  名称：

  Synthesis and evaluation of backbone/amide-modified analogs of leualacin

  摘要：

  Leualacin (1), a cyclic depsi-pentapeptide, and its backbone/amide-modified analogs 2-4 were synthesized. Amide analogue 3 exhibited stronger vasodilatory effects. It also strongly inhibited collagen- and arachidonic acid (AA)induced platelet aggregations with IC(50)s of 0.6 mu M and 2.0 mu M, respectively (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00038-4