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L-Cysteinamide,D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-,cyclic (2®7)-disulfide | 103667-46-5

L-Cysteinamide,D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-,cyclic (2®7)-disulfide结构式图片|103667-46-5结构式图片
L-Cysteinamide,D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-,cyclic (2®7)-disulfide
103667-46-5
C49H66N10O11S2
1034.2308
123864
名称和标识符
InChIKey LHCIROHUTQLZCZ-UHFFFAOYSA-N
Inchi InChI=1S/C49H66N10O11S2/c1-27(61)39(24-60)56-48(69)41-26-72-71-25-40(57-43(64)34(51)20-29-10-4-3-5-11-29)47(68)54-37(21-30-15-17-32(63)18-16-30)45(66)55-38(22-31-23-52-35-13-7-6-12-33(31)35)46(67)53-36(14-8-9-19-50)44(65)59-42(28(2)62)49(70)58-41/h3-7,10-13,15-18,23,27-28,34,36-42,52,60-63H,8-9,14,19-22,24-26,50-51H2,1-2H3,(H,53,67)(H,54,68)(H,55,66)(H,56,69)(H,57,64)(H,58,70)(H,59,65)
SMILES NCCCCC1NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(C(CC2=CC=CC=C2)N)=O)CSSCC(C(NC(C(O)C)CO)=O)NC(=O)C(C(O)C)NC1=O
别名信息
- 中文别名 -
- 英文别名 -
  • 3-Tyr-octreotide
  • [Tyr3]-Octreotide
  • [Tyr3]-octreotide, [Tyr3]-SMS 201-995
  • 10-(4-aminobutyl)-N-(1,3-dihydroxybutan-2-yl)-16-(4-hydroxybenzyl)-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(phenylalanylamino)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
  • L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-, cyclic(2-7) disulfide
  • L-Cysteinamide,D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-,cyclic (2&reg
  • Octreotide, tyr(3)-
  • Sdz 204-090
  • 96608-80-9
  • Tyr(3)-sms
  • Octreotide, tyrosine(3)-
  • Sms 201-995, tyr(3)-
  • (Tyr(3))octreotide
  • L024071
  • L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2-7)-disulfide
  • 103667-46-5
  • Tyr-3-octreotide
  • Sdz-204-090
  • L-Cysteinamide, D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (2-7)-disulfide, (R-(R*,R*))-
  • Sms 204-090
  • Sms-204-090
  • 10-(4-aminobutyl)-19-[(2-amino-3-phenylpropanoyl)amino]-N-(1,3-dihydroxybutan-2-yl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
物化性质
实验特性
PSA 349.55
计算特性
精确分子量 1033.42805
氢键供体数量 14
氢键受体数量 15
可旋转化学键数量 17
同位素质量 1034.43539531g/mol
重原子数量 72
复杂度 1780
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 10
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) 0.6
拓扑分子极性表面积 403Ų
专业数据库参考
PubChemId 123864
L-Cysteinamide,D-phenylalanyl-L-cysteinyl-L-tyrosyl-D-tryptophyl-L-lysyl-L-threonyl-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-,cyclic (2®7)-disulfide推荐生产厂家
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