Chem
J-GLOBAL ID：200907067116905326   Nikkaji number：J2.467.523H

N-[(3E,5S)-5-[4-(Aminomethyl)benzoylamino]-4-fluoro-6-phenyl-3-hexenoyl]-Leu-Arg-Trp-NH2

N-[(3E,5S)-5-[4-(アミノメチル)ベンゾイルアミノ]-4-フルオロ-6-フェニル-3-ヘキセノイル]-Leu-Arg-Trp-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： C43H55FN10O5
Molecular formula furigana： C43-H55-F-N10-O5
Molecular weight： 810.976
InChI： InChI=1S/C43H55FN10O5/c1-26(2)21-37(51-38(55)19-18-32(44)35(22-27-9-4-3-5-10-27)53-40(57)29-16-14-28(24-45)15-17-29)42(59)52-34(13-8-20-49-43(47)48)41(58)54-36(39(46)56)23-30-25-50-33-12-7-6-11-31(30)33/h3-7,9-12,14-18,25-26,34-37,50H,8,13,19-24,45H2,1-2H3,(H2,46,56)(H,51,55)(H,52,59)(H,53,57)(H,54,58)(H4,47,48,49)/b32-18+/t34-,35-,36-,37-/m0/s1
InChI key： XGGFIWZTERSBHJ-MVHYCHBLSA-N
SMILES： CC(C)C[C@H](NC(=O)C/C=C(/F)\[C@H](Cc1ccccc1)NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N
Systematic name  (4)：
  • N-[(3E,5S)-4-フルオロ-5-[4-(アミノメチル)ベンゾイルアミノ]-6-フェニル-3-ヘキセノイル]-L-Leu-L-Arg-L-Trp-NH2
  • N-[(3E,5S)-5-[4-(アミノメチル)ベンゾイルアミノ]-4-フルオロ-6-フェニル-3-ヘキセノイル]-Leu-Arg-Trp-NH2
  • (3E,5S)-5-{[4-(アミノメチル)フェニル]ホルムアミド}-N-[(1S)-1-{[(1S)-4-カルバムイミドアミド-1-{[(1S)-1-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}ブチル]カルバモイル}-3-メチルブチル]-4-フルオロ-6-フェニルヘキサ-3-エンアミド
  • (3E,5S)-5-{[4-(aminomethyl)phenyl]formamido}-N-[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]-4-fluoro-6-phenylhex-3-enamide
Other name (2)：
  • N-[(3E,5S)-4-Fluoro-5-[4-(aminomethyl)benzoylamino]-6-phenyl-3-hexenoyl]-L-Leu-L-Arg-L-Trp-NH2
  • N-[(3E,5S)-5-[4-(Aminomethyl)benzoylamino]-4-fluoro-6-phenyl-3-hexenoyl]-Leu-Arg-Trp-NH2
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