Chem
J-GLOBAL ID:200907049635504411   Nikkaji number:J1.887.557H

S-[(2E)-6-(2-Azido-3,3,3-trifluoropropanoylamino)-3,7-dimethyl-2,7-octadienyl]-N-[6-[6-[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazole-4α-yl)pentanoylamino]hexanoylamino]hexanoyl]-L-cysteine methyl ester

S-[(2E)-6-(2-アジド-3,3,3-トリフルオロプロパノイルアミノ)-3,7-ジメチル-2,7-オクタジエニル]-N-[6-[6-[5-(2-オキソヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4α-イル)ペンタノイルアミノ]ヘキサノイルアミノ]ヘキサノイル]-L-システインメチル
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: C39H62F3N7[N-][N+]O7S2
Molecular formula furigana: C39-H62-F3-N9-O7-S2
Molecular weight: 890.100
InChI: InChI=1S/C39H62F3N9O7S2/c1-25(2)27(47-36(55)35(50-51-43)39(40,41)42)18-17-26(3)19-22-59-23-29(37(56)58-4)46-33(54)16-8-6-12-21-44-31(52)14-7-5-11-20-45-32(53)15-10-9-13-30-34-28(24-60-30)48-38(57)49-34/h19,27-30,34-35H,1,5-18,20-24H2,2-4H3,(H,44,52)(H,45,53)(H,46,54)(H,47,55)(H2,48,49,57)/b26-19+/t27?,28?,29-,30-,34?,35?/m0/s1
InChI key: NEBSIPBTWCZFRK-YOBXDDKNSA-N
SMILES: COC(=O)[C@H](CSC/C=C(\C)/CCC(NC(=O)C(N=[N+]=[N-])C(F)(F)F)C(=C)C)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12
Systematic name  (3):
  • S-[(2E)-6-(2-アジド-3,3,3-トリフルオロプロパノイルアミノ)-3,7-ジメチル-2,7-オクタジエニル]-N-[6-[6-[5-(2-オキソヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4α-イル)ペンタノイルアミノ]ヘキサノイルアミノ]ヘキサノイル]-L-システインメチル
  • メチル (2R)-3-{[(2E)-6-(2-アジド-3,3,3-トリフルオロプロパンアミド)-3,7-ジメチルオクタ-2,7-ジエン-1-イル]スルファニル}-2-[6-(6-{5-[(4S)-2-オキソ-ヘキサヒドロ-1H-チエノ[3,4-d]イミダゾール-4-イル]ペンタンアミド}ヘキサンアミド)ヘキサンアミド]プロパノアート
  • methyl (2R)-3-{[(2E)-6-(2-azido-3,3,3-trifluoropropanamido)-3,7-dimethylocta-2,7-dien-1-yl]sulfanyl}-2-[6-(6-{5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanamido)hexanamido]propanoate
Other name (1):
  • S-[(2E)-6-(2-Azido-3,3,3-trifluoropropanoylamino)-3,7-dimethyl-2,7-octadienyl]-N-[6-[6-[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazole-4α-yl)pentanoylamino]hexanoylamino]hexanoyl]-L-cysteine methyl ester
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