165315-06-0 ((2,4,7,12-Tetraazatridecan-13-oicacid,2-cyclopropyl-10-hydroxy-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-,5-thiazolylmethyl ester, (5S,8S,10S,11S)- (9CI))

CAS号:
165315-06-0
英文名称:
2,4,7,12-Tetraazatridecan-13-oicacid,2-cyclopropyl-10-hydroxy-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-,5-thiazolylmethyl ester, (5S,8S,10S,11S)- (9CI)
分子式:
C39H50N6O5S2
分子量:
746.981506824493

2,4,7,12-Tetraazatridecan-13-oicacid,2-cyclopropyl-10-hydroxy-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-,5-thiazolylmethyl ester, (5S,8S,10S,11S)- (9CI)(165315-06-0)名称与标识符

名称

英文别名:
2,4,7,12-Tetraazatridecan-13-oicacid,2-cyclopropyl-10-hydroxy-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-,5-thiazolylmethyl ester, (5S,8S,10S,11S)- (9CI);1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate;2,4,7,12-Tetraazatridecan-13-oicacid,2-cyclopropyl-10-hydroxy-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8;2,4,7,12-Tetraazatridecan-13-oic acid, 2-cyclopropyl-10-hydroxy-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-;2,4,7,12-Tetraazatridecan-13-oic acid, 2-cyclopropyl-10-hydroxy-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))-;SCHEMBL7182110;thiazol-5-ylmethyl N-[(1S,2S,4S)-1-benzyl-4-[[(2S)-2-[[cyclopropyl-[(2-isopropylthiazol-4-yl)methyl]carbamoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate;165315-06-0;DTXSID60167906;

标识符

InChIKey:
KPGJRBXAFLIEOS-HNJBERQJSA-N
Inchi:
1S/C39H50N6O5S2/c1-25(2)35(44-38(48)45(31-15-16-31)21-30-23-51-37(42-30)26(3)4)36(47)41-29(17-27-11-7-5-8-12-27)19-34(46)33(18-28-13-9-6-10-14-28)43-39(49)50-22-32-20-40-24-52-32/h5-14,20,23-26,29,31,33-35,46H,15-19,21-22H2,1-4H3,(H,41,47)(H,43,49)(H,44,48)/t29-,33-,34-,35-/m0/s1
SMILES:
S1C(C(C)C)=NC(=C1)CN(C(N[C@H](C(N[C@@H](CC1C=CC=CC=1)C[C@@H]([C@H](CC1C=CC=CC=1)NC(=O)OCC1=CN=CS1)O)=O)C(C)C)=O)C1CC1

2,4,7,12-Tetraazatridecan-13-oicacid,2-cyclopropyl-10-hydroxy-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-,5-thiazolylmethyl ester, (5S,8S,10S,11S)- (9CI)(165315-06-0)物化性质

实验特性

  • PSA : 145.78
  • 折射率 : 1.628
  • 沸点 : 967.9°C at 760 mmHg
  • 闪点 : 539.2°C
  • 密度 : 1.28

计算特性

  • 精确分子量 : 746.3288
  • 氢键供体数量 : 4
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 19
  • 同位素质量 : 746.328
  • 重原子数量 : 52
  • 复杂度 : 1120
  • 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) : 6.6
  • 拓扑分子极性表面积 : 202Ų