87468-58-4 ((Substance P,N2-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-(9CI))

CAS号:
87468-58-4
英文名称:
Substance P,N2-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-(9CI)
分子式:
C73H112N20O15S2
分子量:
1573.92539310455

Substance P,N2-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-(9CI)(87468-58-4)名称与标识符

名称

英文别名:
Substance P,N2-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-(9CI);BIOTIN - SUBSTANCE P;BIOTIN-ARG-PRO-LYS-PRO-GLN-GLN-PHE-PHE-GLY-LEU-MET-NH2;Biotin-Substance P,Biotin-RPKPQQFFGLM-NH2;Biotinyl-Substance P;Abasp;BIOTIN-RPKPQQFFGLM-NH2;BIOTINYL-ARG-PRO-LYS-PRO-GLN-GLN-PHE-PHE-GLY-LEU-MET-NH2;Substance p,N2-(5-(hexahydro-2-oxo-1H-thieno(3,4-D)imidazol-4-yl)-1-oxopentyl)-,(3as-(3aalpha,4beta,6aalpha));1H-Thieno[3,4-d]imidazole, substance P deriv. (ZCI);Substance P, N2-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]-, [3aS-(3aα,4β,6aα)]- (ZCI);Biotin-Substance P;Substance P, alpha-biotinyl-arginine(1)-;alpha-Biotinyl-1-arg-substance P;Substance P, N2-(5-(hexahydro-2-oxo-1H-thieno(3,4-d)imidazol-4-yl)-1-oxopentyl)-, (3aS-(3aalpha,4beta,6aalpha))-;Substance P, alpha-biotinyl-arg(1)-;87468-58-4;DA-51164;AKOS040755633;

标识符

InChIKey:
VTEGKDUGRAEBSX-UDPLRNBMSA-N
Inchi:
1S/C73H112N20O15S2/c1-42(2)37-50(66(102)84-45(62(77)98)31-36-109-3)83-60(97)40-81-63(99)51(38-43-17-6-4-7-18-43)88-67(103)52(39-44-19-8-5-9-20-44)89-65(101)46(27-29-57(75)94)85-64(100)47(28-30-58(76)95)86-68(104)54-23-15-35-93(54)71(107)49(21-12-13-32-74)87-69(105)55-24-16-34-92(55)70(106)48(22-14-33-80-72(78)79)82-59(96)26-11-10-25-56-61-53(41-110-56)90-73(108)91-61/h4-9,17-20,42,45-56,61H,10-16,21-41,74H2,1-3H3,(H2,75,94)(H2,76,95)(H2,77,98)(H,81,99)(H,82,96)(H,83,97)(H,84,102)(H,85,100)(H,86,104)(H,87,105)(H,88,103)(H,89,101)(H4,78,79,80)(H2,90,91,108)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,61-/m0/s1
SMILES:
C([C@@H]1SC[C@@H]2NC(N[C@H]12)=O)CCCC(=O)N[C@@H](CCCNC(N)=N)C(N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N)CCSC)CC1C=CC=CC=1)CC1C=CC=CC=1)=O)=O

Substance P,N2-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-(9CI)(87468-58-4)物化性质

实验特性

  • LogP : 5.42560
  • PSA : 611.44000
  • 水溶性 : Soluble in water at 2mg/ml; also soluble in acetonitrile

计算特性

  • 精确分子量 : 1572.81000
  • 氢键供体数量 : 18
  • 氢键受体数量 : 35
  • 可旋转化学键数量 : 60
  • 同位素质量 : 1572.80574529g/mol
  • 重原子数量 : 110
  • 复杂度 : 3180
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 13
  • 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) : -1.5
  • 拓扑分子极性表面积 : 614Ų

Substance P,N2-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-(9CI)(87468-58-4)推荐厂家 更多厂家(8)