Chem
J-GLOBAL ID：200907004055078705   Nikkaji number：J2.395.089H

3-[2-[4-[(S)-2-Amino-2-carboxyethyl]phenylcarbamoyl]ethyl]-4,4-difluoro-5-(2-thienyl)-3a-azonia-4a-aza-4-bora(V)-s-indacene-4-ide

3-[2-[4-[(S)-2-アミノ-2-カルボキシエチル]フェニルカルバモイル]エチル]-4,4-ジフルオロ-5-(2-チエニル)-3a-アゾニア-4a-アザ-4-ボラ(V)-s-インダセン-4-イド
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： C25H23[B-]F2N3[N+]O3S
Molecular formula furigana： C25-H23-B-F2-N4-O3-S
Molecular weight： 508.350
InChI： InChI=1S/C25H23BF2N4O3S/c27-26(28)31-18(7-8-19(31)15-20-9-11-22(32(20)26)23-2-1-13-36-23)10-12-24(33)30-17-5-3-16(4-6-17)14-21(29)25(34)35/h1-9,11,13,15,21H,10,12,14,29H2,(H,30,33)(H,34,35)/t21-/m0/s1
InChI key： HPFHSGFIFZZOIF-NRFANRHFSA-N
SMILES： N[C@@H](Cc1ccc(NC(=O)CCC2=[N+]3C(=Cc4ccc(c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(=O)O
Systematic name  (3)：
  • 3-[2-[4-[(S)-2-アミノ-2-カルボキシエチル]フェニルカルバモイル]エチル]-4,4-ジフルオロ-5-(2-チエニル)-3a-アゾニア-4a-アザ-4-ボラ(V)-s-インダセン-4-イド
  • 12-[2-({4-[(2S)-2-アミノ-2-カルボキシエチル]フェニル}カルバモイル)エチル]-2,2-ジフルオロ-4-(チオフェン-2-イル)-1λ5,3-ジアザ-2-ボラトリシクロ[7.3.0.03,7]ドデカ-1(12),4,6,8,10-ペンタエン-1-イリウム-2-ウイド
  • 12-[2-({4-[(2S)-2-amino-2-carboxyethyl]phenyl}carbamoyl)ethyl]-2,2-difluoro-4-(thiophen-2-yl)-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
Other name (1)：
  • 3-[2-[4-[(S)-2-Amino-2-carboxyethyl]phenylcarbamoyl]ethyl]-4,4-difluoro-5-(2-thienyl)-3a-azonia-4a-aza-4-bora(V)-s-indacene-4-ide
Thsaurus map：
Thesaurus Map

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