Chem
J-GLOBAL ID：200907036746980994   Nikkaji number：J325.981A

Ditekiren

ジテキレン
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C50H75N9O8
Molecular formula furigana： C50-H75-N9-O8
Molecular weight： 930.205
InChI： InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-28-35-20-15-16-22-51-35)57-44(61)37(32(4)5)27-42(60)39(24-31(2)3)55-46(63)41(26-36-29-59(30-54-36)49(66)67-50(7,8)9)58(10)48(65)40(25-34-18-13-12-14-19-34)56-45(62)38-21-17-23-52-38/h12-16,18-20,22,29-33,37-43,52,60H,11,17,21,23-28H2,1-10H3,(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChI key： KSADIXLEMCWZAY-JJNNLWIXSA-N
SMILES： CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cn(cn1)C(=O)OC(C)(C)C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)NCc1ccccn1
Systematic name  (3)：
  • 1-[(1,1-ジメチルエトキシ)カルボニル]-Nα-(L-Pro-L-Phe-)-N-[(1S,2S,4S)-2-ヒドロキシ-5-メチル-1-(2-メチルプロピル)-4-[[[(1S,2S)-2-メチル-1-[[(2-ピリジニルメチル)アミノ]カルボニル]ブチル]アミノ]カルボニル]ヘキシル]-Nα-メチル-L-ヒスチジンアミド
  • tert-ブチル 4-[(2S)-2-{[(1S,3S,4S)-3-ヒドロキシ-6-メチル-1-{[(1S,2S)-2-メチル-1-{[(ピリジン-2-イル)メチル]カルバモイル}ブチル]カルバモイル}-1-(プロパン-2-イル)ヘプタン-4-イル]カルバモイル}-2-[(2S)-N-メチル-3-フェニル-2-{[(2S)-ピロリジン-2-イル]ホルムアミド}プロパンアミド]エチル]-1H-イミダゾール-1-カルボキシラート
  • tert-butyl 4-[(2S)-2-{[(1S,3S,4S)-3-hydroxy-6-methyl-1-{[(1S,2S)-2-methyl-1-{[(pyridin-2-yl)methyl]carbamoyl}butyl]carbamoyl}-1-(propan-2-yl)heptan-4-yl]carbamoyl}-2-[(2S)-N-methyl-3-phenyl-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]ethyl]-1H-imidazole-1-carboxylate
Other name (4)：
  • Ditekiren
  • U-71038
  • 1-[(1,1-Dimethylethoxy)carbonyl]-Nα-(L-Pro-L-Phe-)-N-[(1S,2S,4S)-2-hydroxy-5-methyl-1-(2-methylpropyl)-4-[[[(1S,2S)-2-methyl-1-[[(2-pyridinylmethyl)amino]carbonyl]butyl]amino]carbonyl]hexyl]-Nα-methyl-L-histidinamide
  • ジテキレン
CAS registry number： 103336-05-6
KEGG DRUG： D03741
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