156312-05-9 ((2S,3As,6R,7aS)-N-[(2S)-5-(二氨基亚甲基氨基)-1-羟基戊烷-2-基]-6-羟基-1-[(2R)-2-[(2R)-2-羟基-3-(4-羟基苯基)丙酰基]氨基]-4-甲基戊酰基]-2,3,3a,4,5,6,7,7a-八氢吲哚-2-甲酰胺,(2S,3As,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide)

CAS号:
156312-05-9
中文名称:
(2S,3As,6R,7aS)-N-[(2S)-5-(二氨基亚甲基氨基)-1-羟基戊烷-2-基]-6-羟基-1-[(2R)-2-[(2R)-2-羟基-3-(4-羟基苯基)丙酰基]氨基]-4-甲基戊酰基]-2,3,3a,4,5,6,7,7a-八氢吲哚-2-甲酰胺
英文名称:
(2S,3As,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
分子式:
C30H48N6O7
分子量:
604.738127708435

(2S,3As,6R,7aS)-N-[(2S)-5-(二氨基亚甲基氨基)-1-羟基戊烷-2-基]-6-羟基-1-[(2R)-2-[(2R)-2-羟基-3-(4-羟基苯基)丙酰基]氨基]-4-甲基戊酰基]-2,3,3a,4,5,6,7,7a-八氢吲哚-2-甲酰胺(156312-05-9)名称与标识符

名称

英文别名:
1H-Indole-2-carboxamide,N-[(1S)-4-[(aminoiminomethyl)amino]-1-(hydroxymethyl)butyl]octahydro-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-,(2S,3aS,6R,7aS)-;1H-Indole-2-carboxamide,N-[(1S)-4-[(aminoiminomethyl)amino]-1-(hydroxymethyl)butyl]octahydro-6-hydroxy-1-[(2R)-2-[[(2R)-2-hyd;1H-Indole-2-carboxamide,N-[(1S)-4-[(aminoiminomethyl)amino]-1-(hydroxymethyl)butyl]octahydro-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-,(2S,3aS,;1H-Indole-2-carboxamide,N-[4-[(aminoiminomethyl)amino]-1-(hydroxymethyl)butyl]octahydro-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-,[2S-[1[R*(S*)],2a(R*),3ab,6b,7ab]]-;Aeruginosin 298A;Aeruginosin 298-A;(2S,3As,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R);DTXSID101046183;156312-05-9;(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;CHEMBL539978;(+)-Aeruginosin 298-A;

标识符

InChIKey:
ZRJNSRDWYFDFAT-HASRRMFUSA-N
Inchi:
1S/C30H48N6O7/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,17,19-20,22-26,37-40H,3-4,7,10-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19-,20-,22+,23+,24-,25-,26+/m0/s1
SMILES:
O[C@@H]1CC[C@H]2C[C@@H](C(N[C@H](CO)CCC/N=C(\N)/N)=O)N(C([C@@H](CC(C)C)NC([C@@H](CC3C=CC(=CC=3)O)O)=O)=O)[C@H]2C1

(2S,3As,6R,7aS)-N-[(2S)-5-(二氨基亚甲基氨基)-1-羟基戊烷-2-基]-6-羟基-1-[(2R)-2-[(2R)-2-羟基-3-(4-羟基苯基)丙酰基]氨基]-4-甲基戊酰基]-2,3,3a,4,5,6,7,7a-八氢吲哚-2-甲酰胺(156312-05-9)物化性质

计算特性

  • 精确分子量 : 604.35844789g/mol
  • 氢键供体数量 : 8
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 14
  • 同位素质量 : 604.35844789g/mol
  • 重原子数量 : 43
  • 复杂度 : 953
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.4
  • 拓扑分子极性表面积 : 224