Chem
J-GLOBAL ID：200907018485176604   Nikkaji number：J420.283J

U-79059

N-Boc-L-Pro-L-Phe-N-メチル-L-His-[(2S,4S,5S)-5-イソブチル-4-ヒドロキシ-2-イソプロピル-5-Ava-]-L-aIle-[2-ヒドロキシ-1,1-ビス(ヒドロキシメチル)エチル]NH2
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： C48H78N8O11
Molecular formula furigana： C48-H78-N8-O11
Molecular weight： 943.197
InChI： InChI=1S/C48H78N8O11/c1-11-31(6)40(44(64)54-48(25-57,26-58)27-59)53-41(61)34(30(4)5)23-39(60)35(20-29(2)3)51-43(63)38(22-33-24-49-28-50-33)55(10)45(65)36(21-32-16-13-12-14-17-32)52-42(62)37-18-15-19-56(37)46(66)67-47(7,8)9/h12-14,16-17,24,28-31,34-40,57-60H,11,15,18-23,25-27H2,1-10H3,(H,49,50)(H,51,63)(H,52,62)(H,53,61)(H,54,64)/t31-,34+,35+,36+,37+,38+,39+,40+/m1/s1
InChI key： CFRMVYLVKVUAHT-RPNSTHKKSA-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](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NC(CO)(CO)CO
Systematic name  (3)：
  • N-Boc-L-Pro-L-Phe-N-メチル-L-His-[(2S,4S,5S)-5-イソブチル-4-ヒドロキシ-2-イソプロピル-5-Ava-]-L-aIle-[2-ヒドロキシ-1,1-ビス(ヒドロキシメチル)エチル]NH2
  • tert-ブチル (2S)-2-{[(1S)-1-{[(1S)-1-{[(1S,3S,4S)-1-{[(1S,2R)-1-{[1,3-ジヒドロキシ-2-(ヒドロキシメチル)プロパン-2-イル]カルバモイル}-2-メチルブチル]カルバモイル}-3-ヒドロキシ-6-メチル-1-(プロパン-2-イル)ヘプタン-4-イル]カルバモイル}-2-(1H-イミダゾール-4-イル)エチル](メチル)カルバモイル}-2-フェニルエチル]カルバモイル}ピロリジン-1-カルボキシラート
  • tert-butyl (2S)-2-{[(1S)-1-{[(1S)-1-{[(1S,3S,4S)-1-{[(1S,2R)-1-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-3-hydroxy-6-methyl-1-(propan-2-yl)heptan-4-yl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl](methyl)carbamoyl}-2-phenylethyl]carbamoyl}pyrrolidine-1-carboxylate
Other name (2)：
  • U-79059
  • N-Boc-L-Pro-L-Phe-N-Methyl-L-His-[(2S,4S,5S)-5-isobutyl-4-hydroxy-2-isopropyl-5-Ava-]-L-aIle-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]NH2
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