N-(6-aminohexanoyl)-L-valyl-N-{4-[({[({[(2S,3S,5R,6R)-7-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(acetyloxy)pent-2-enoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methylpenta-1,3-dien-1-yl}-8-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]acetyl}amino)methyl]carbamoyl}oxy)methyl]phenyl}-N⁵-carbamoyl-L-ornithinamide | 1609108-63-5

• 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: N-(6-aminohexanoyl)-L-valyl-N-{4-[({[({[(2S,3S,5R,6R)-7-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(acetyloxy)pent-2-enoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methylpenta-1,3-dien-1-yl}-8-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]acetyl}amino)methyl]carbamoyl}oxy)methyl]phenyl}-N⁵-carbamoyl-L-ornithinamide
• 英文别名: N-(6-aminohexanoyl)-L-valyl-N-{4-[({[({[(3R,5S,7R,8R)-7-{(1E,3E)-5-[(2S,3S,5R,6R)-5-{[(2Z,4S)-4-(acetyloxy)pent-2-enoyl]amino}-3,6-dimethyltetrahydro-2H-pyran-2-yl]-3-methylpenta-1,3-dien-1-yl}-8-hydroxy-1,6-dioxaspiro[2.5]oct-5-yl]acetyl}amino)methyl]carbamoyl}oxy)methyl]phenyl}-N5-carbamoyl-L-ornithinamide；[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• CAS: 1609108-63-5
• 化学式: C₅₄H₈₃N₉O₁₄
• 分子量: 1082.3
• InChiKey: TWLXFOVTMOTMNY-JQKPZLCYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  77
• 可旋转键数：
  31
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  343
• 氢给体数：
  10
• 氢受体数：
  15