124020-60-6 ((L-Valine,N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl]-,[S-(R*,R*)]- (9CI))

CAS号:
124020-60-6
英文名称:
L-Valine,N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl]-,[S-(R*,R*)]- (9CI)
分子式:
C36H65N9O12
分子量:
815.954409360886

L-Valine,N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl]-,[S-(R*,R*)]- (9CI)(124020-60-6)名称与标识符

名称

英文别名:
L-Valine,N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl]-,[S-(R*,R*)]- (9CI);(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-6-methyl;L-Valine,N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl];124020-60-6;DTXSID80154191;(S)-2-((2S,3S)-2-((3S,4S)-4-((S)-2-((S)-2-((S)-2-((S)-2-Amino-3-methyl-butanoylamino)-3-hydroxypropanoylamino)-4-carbamoylbutanoylamino)-3-carbamoylpropanoylamino)-3-hydroxy-6-methyl-heptanoylamino)-3-methyl-pentanoylamino)-3-methyl-butyric acid;(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-hydroxy-6-methyl-heptanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoic acid;H-Val-Ser-Gln-Asn-Sta-Ile-Val-OH;(S)-2-{(2S,3S)-2-[(3S,4S)-4-((S)-2-{(S)-2-[(S)-2-((S)-2-Amino-3-methyl-butanoylamino)-3-hydroxypropanoylamino]-4-carbamoylbutanoylamino}-3-carbamoylpropanoylamino)-3-hydroxy-6-methyl-heptanoylamino]-3-methyl-pentanoylamino}-3-methyl-butyric acid;U-85549E;

标识符

InChIKey:
FLWKEOUQUFIEEX-RBXVSGTMSA-N
Inchi:
1S/C36H65N9O12/c1-9-19(8)30(35(55)45-29(18(6)7)36(56)57)44-27(50)14-24(47)21(12-16(2)3)41-32(52)22(13-26(38)49)42-31(51)20(10-11-25(37)48)40-33(53)23(15-46)43-34(54)28(39)17(4)5/h16-24,28-30,46-47H,9-15,39H2,1-8H3,(H2,37,48)(H2,38,49)(H,40,53)(H,41,52)(H,42,51)(H,43,54)(H,44,50)(H,45,55)(H,56,57)/t19-,20-,21-,22-,23-,24-,28-,29-,30-/m0/s1
SMILES:
O[C@@H](CC(N[C@H](C(N[C@H](C(=O)O)C(C)C)=O)[C@@H](C)CC)=O)[C@H](CC(C)C)NC([C@H](CC(N)=O)NC([C@H](CCC(N)=O)NC([C@H](CO)NC([C@H](C(C)C)N)=O)=O)=O)=O

L-Valine,N-[N-[3-hydroxy-6-methyl-1-oxo-4-[[N2-[N2-(N-L-valyl-L-seryl)-L-glutaminyl]-L-asparaginyl]amino]heptyl]-L-isoleucyl]-,[S-(R*,R*)]- (9CI)(124020-60-6)物化性质

实验特性

  • PSA : 364.56

计算特性

  • 精确分子量 : 815.47565
  • 氢键供体数量 : 12
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 27
  • 同位素质量 : 815.47526854g/mol
  • 重原子数量 : 57
  • 复杂度 : 1410
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 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) : -4.4
  • 拓扑分子极性表面积 : 365Ų