Chem
J-GLOBAL ID：200907094565420733   Nikkaji number：J277.779G

R-396

R-396
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： C39H51N9O10
Molecular formula furigana： C39-H51-N9-O10
Molecular weight： 805.890
InChI： InChI=1S/C39H51N9O10/c1-21(2)15-28(44-22(3)49)37(56)48-31(18-34(52)53)39(58)45-27(13-14-32(40)50)36(55)47-30(17-24-19-42-26-12-8-7-11-25(24)26)38(57)46-29(35(54)43-20-33(41)51)16-23-9-5-4-6-10-23/h4-12,19,21,27-31,42H,13-18,20H2,1-3H3,(H2,40,50)(H2,41,51)(H,43,54)(H,44,49)(H,45,58)(H,46,57)(H,47,55)(H,48,56)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1
InChI key： VTQMNICJVWMKEV-QKUYTOGTSA-N
SMILES： CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N
Systematic name  (4)：
  • Ac-Leu-Asp-Gln-Trp-Phe-Gly-NH2
  • Ac-L-Leu-L-Asp-L-Gln-L-Trp-L-Phe-Gly-NH2
  • (3S)-3-{[(1S)-3-カルバモイル-1-{[(1S)-1-{[(1S)-1-[(カルバモイルメチル)カルバモイル]-2-フェニルエチル]カルバモイル}-2-(1H-インドール-3-イル)エチル]カルバモイル}プロピル]カルバモイル}-3-[(2S)-2-アセトアミド-4-メチルペンタンアミド]プロパン酸
  • (3S)-3-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-[(carbamoylmethyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl]carbamoyl}-3-[(2S)-2-acetamido-4-methylpentanamido]propanoic acid
Other name (1)：
  • R-396
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