144830-08-0 ((L-Prolinamide,N2-(2-quinolinylcarbonyl)-L-asparaginyl-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)-(9CI))

CAS号:
144830-08-0
英文名称:
L-Prolinamide,N2-(2-quinolinylcarbonyl)-L-asparaginyl-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)-(9CI)
分子式:
C33H40N6O6
分子量:
616.707307815552

L-Prolinamide,N2-(2-quinolinylcarbonyl)-L-asparaginyl-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)-(9CI)(144830-08-0)名称与标识符

名称

英文别名:
L-Prolinamide,N2-(2-quinolinylcarbonyl)-L-asparaginyl-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)-(9CI);L-aspartamide, N~1~-[(1S,2S)-3-[(2S)-2-[[(1,1-dimethylethyl)amino]carbonyl]-1-pyrrolidinyl]-2-hydroxy-3-oxo-1-(phenylmethyl)propyl]-N~2~-(2-quinolinylcarbonyl)-;N*1*-[1-Benzyl-3-(2-tert-butylcarbamoyl-pyrrolidin-1-yl)-2-hydroxy-3-oxo-propyl]-2-[(quinoline-2-carbonyl)-amino]-succinamide;N^2-(2-Quinolinylcarbonyl)-L-asparaginyl-(2S,3S)-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)-L-prolinamide;CHEMBL337283;DTXSID30932421;(2S)-N-[(1S,2S)-1-benzyl-3-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-hydroxy-3-oxo-propyl]-2-(quinoline-2-carbonylamino)butanediamide;N~1~-(4-{2-[(tert-Butylimino)(hydroxy)methyl]pyrrolidin-1-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-2-[(quinoline-2-carbonyl)amino]butanediimidic acid;Qc-Asn-Apns-Pro-NH-tBu;SCHEMBL7421606;BDBM50005701;144830-08-0;KNI-153;KNI 153;

标识符

InChIKey:
JVBMLUUKYDVROE-OBXRUURASA-N
Inchi:
1S/C33H40N6O6/c1-33(2,3)38-31(44)26-14-9-17-39(26)32(45)28(41)24(18-20-10-5-4-6-11-20)36-30(43)25(19-27(34)40)37-29(42)23-16-15-21-12-7-8-13-22(21)35-23/h4-8,10-13,15-16,24-26,28,41H,9,14,17-19H2,1-3H3,(H2,34,40)(H,36,43)(H,37,42)(H,38,44)/t24-,25-,26-,28-/m0/s1
SMILES:
O[C@@H]([C@H](CC1C=CC=CC=1)NC([C@H](CC(N)=O)NC(C1C=CC2C=CC=CC=2N=1)=O)=O)C(N1CCC[C@H]1C(NC(C)(C)C)=O)=O

L-Prolinamide,N2-(2-quinolinylcarbonyl)-L-asparaginyl-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)-(9CI)(144830-08-0)物化性质

实验特性

  • PSA : 183.82

计算特性

  • 精确分子量 : 616.3012
  • 氢键供体数量 : 5
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 12
  • 同位素质量 : 616.30093302g/mol
  • 重原子数量 : 45
  • 复杂度 : 1070
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 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) : 1.8
  • 拓扑分子极性表面积 : 184Ų