Chem
J-GLOBAL ID：200907096641853450
Nikkaji number：J1.774.829G
Nα-[6-[6-[(CHO-Met-4-Benzoyl-Phe-Phe-Phe-)amino]hexanoylamino]hexanoyl]-Arg-Arg-N6-[5-[[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole]-4-yl]pentanoyl]-Lys-NH2
Nα-[6-[6-[(CHO-Met-4-ベンゾイル-Phe-Phe-Phe-)アミノ]ヘキサノイルアミノ]ヘキサノイル]-Arg-Arg-N6-[5-[[(3aS,4S,6aR)-ヘキサヒドロ-2-オキソ-1H-チエノ[3,4-d]イミダゾール]-4-イル]ペンタノイル]-Lys-NH2
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
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
Molecular formula： C80H115N19O13S2
Molecular formula furigana： C80-H115-N19-O13-S2
Molecular weight： 1615.040
InChI：
InChI=1S/C80H115N19O13S2/c1-113-46-40-58(91-51-100)73(107)96-63(49-54-36-38-56(39-37-54)70(104)55-27-11-4-12-28-55)77(111)97-62(48-53-25-9-3-10-26-53)76(110)95-61(47-52-23-7-2-8-24-52)72(106)88-43-19-5-13-33-66(101)86-41-18-6-14-35-68(103)92-59(30-21-44-89-78(82)83)74(108)94-60(31-22-45-90-79(84)85)75(109)93-57(71(81)105)29-17-20-42-87-67(102)34-16-15-32-65-69-64(50-114-65)98-80(112)99-69/h2-4,7-12,23-28,36-39,51,57-65,69H,5-6,13-22,29-35,40-50H2,1H3,(H2,81,105)(H,86,101)(H,87,102)(H,88,106)(H,91,100)(H,92,103)(H,93,109)(H,94,108)(H,95,110)(H,96,107)(H,97,111)(H4,82,83,89)(H4,84,85,90)(H2,98,99,112)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,69-/m0/s1
InChI key：
DCPQEYSWSLXTHC-UCSMXQAMSA-N
SMILES：
CSCC[C@H](NC=O)C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N
Systematic name (3)：
- Nα-[6-[6-[(CHO-Met-4-ベンゾイル-Phe-Phe-Phe-)アミノ]ヘキサノイルアミノ]ヘキサノイル]-Arg-Arg-N6-[5-[[(3aS,4S,6aR)-ヘキサヒドロ-2-オキソ-1H-チエノ[3,4-d]イミダゾール]-4-イル]ペンタノイル]-Lys-NH2
- (2S)-6-{5-[(3aS,4S,6aR)-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}-2-[(2S)-2-[(2S)-2-(6-{6-[(2S)-2-[(2S)-2-[(2S)-3-(4-ベンゾイルフェニル)-2-[(2S)-2-ホルムアミド-4-(メチルスルファニル)ブタンアミド]プロパンアミド]-3-フェニルプロパンアミド]-3-フェニルプロパンアミド]ヘキサンアミド}ヘキサンアミド)-5-カルバムイミドアミドペンタンアミド]-5-カルバムイミドアミドペンタンアミド]ヘキサンアミド
- (2S)-6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}-2-[(2S)-2-[(2S)-2-(6-{6-[(2S)-2-[(2S)-2-[(2S)-3-(4-benzoylphenyl)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]propanamido]-3-phenylpropanamido]-3-phenylpropanamido]hexanamido}hexanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]hexanamide
- Nα-[6-[6-[(CHO-Met-4-Benzoyl-Phe-Phe-Phe-)amino]hexanoylamino]hexanoyl]-Arg-Arg-N6-[5-[[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole]-4-yl]pentanoyl]-Lys-NH2
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