129594-05-4 ((L-a-Asparagine,N2-[N2-[N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophyl]-N5-[(phenylmethoxy)carbonyl]-L-ornithyl]-(9CI))

CAS号:
129594-05-4
英文名称:
L-a-Asparagine,N2-[N2-[N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophyl]-N5-[(phenylmethoxy)carbonyl]-L-ornithyl]-(9CI)
分子式:
C33H42N6O9
分子量:
666.721388339996

L-a-Asparagine,N2-[N2-[N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophyl]-N5-[(phenylmethoxy)carbonyl]-L-ornithyl]-(9CI)(129594-05-4)名称与标识符

名称

英文别名:
L-a-Asparagine,N2-[N2-[N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophyl]-N5-[(phenylmethoxy)carbonyl]-L-ornithyl]-(9CI);L-a-Asparagine,N2-[N2-[N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophyl]-N5-[(phenylmethoxy)carbo...;tert-butyloxycarbonyl-tryptophyl-benzyloxycarbonyl-ornithyl-aspartamide;Boc-trp-orn(Z)-asp-NH2;N-(tert-butoxycarbonyl)-L-tryptophyl-N~5~-[(benzyloxy)carbonyl]-L-ornithyl-L-asparagine;DTXSID90926442;129594-05-4;N-(5-{[(Benzyloxy)(hydroxy)methylidene]amino}-2-{[2-{[tert-butoxy(hydroxy)methylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-1-hydroxypentylidene)-4-iminohomoserine;(2S)-4-amino-2-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoic acid;

标识符

InChIKey:
LEKFBJJCGXWLRR-GSDHBNRESA-N
Inchi:
1S/C33H42N6O9/c1-33(2,3)48-32(46)39-25(16-21-18-36-23-13-8-7-12-22(21)23)29(42)37-24(28(41)38-26(30(43)44)17-27(34)40)14-9-15-35-31(45)47-19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,36H,9,14-17,19H2,1-3H3,(H2,34,40)(H,35,45)(H,37,42)(H,38,41)(H,39,46)(H,43,44)/t24-,25-,26-/m0/s1
SMILES:
O(C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC(N)=O)=O)CCCNC(=O)OCC1C=CC=CC=1)=O)CC1=CNC2C=CC=CC1=2)=O)C(C)(C)C

L-a-Asparagine,N2-[N2-[N-[(1,1-dimethylethoxy)carbonyl]-L-tryptophyl]-N5-[(phenylmethoxy)carbonyl]-L-ornithyl]-(9CI)(129594-05-4)物化性质

实验特性

  • PSA : 228.14

计算特性

  • 精确分子量 : 665.29373
  • 氢键供体数量 : 7
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 19
  • 同位素质量 : 666.30132694g/mol
  • 重原子数量 : 48
  • 复杂度 : 1120
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 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) : 2.2
  • 拓扑分子极性表面积 : 231Ų