Chem
J-GLOBAL ID：200907028336599654
Nikkaji number：J1.774.830K
Nα-[6-[[6-[(CHO-Met-Leu-Phe-4-Benzoyl-Phe-)amino]hexanoyl]amino]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-Leu-Phe-4-ベンゾイル-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： C77H117N19O13S2
Molecular formula furigana： C77-H117-N19-O13-S2
Molecular weight： 1581.020
InChI：
InChI=1S/C77H117N19O13S2/c1-49(2)44-58(92-70(104)55(88-48-97)37-43-110-3)73(107)94-60(45-50-22-8-4-9-23-50)74(108)93-59(46-51-33-35-53(36-34-51)67(101)52-24-10-5-11-25-52)69(103)85-40-18-6-12-30-63(98)83-38-17-7-13-32-65(100)89-56(27-20-41-86-75(79)80)71(105)91-57(28-21-42-87-76(81)82)72(106)90-54(68(78)102)26-16-19-39-84-64(99)31-15-14-29-62-66-61(47-111-62)95-77(109)96-66/h4-5,8-11,22-25,33-36,48-49,54-62,66H,6-7,12-21,26-32,37-47H2,1-3H3,(H2,78,102)(H,83,98)(H,84,99)(H,85,103)(H,88,97)(H,89,100)(H,90,106)(H,91,105)(H,92,104)(H,93,108)(H,94,107)(H4,79,80,86)(H4,81,82,87)(H2,95,96,109)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,66-/m0/s1
InChI key：
NFMCVGXALSBXCD-FIWLZNISSA-N
SMILES：
CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)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-Leu-Phe-4-ベンゾイル-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)-3-(4-ベンゾイルフェニル)-2-[(2S)-2-[(2S)-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]-4-メチルペンタンアミド]-3-フェニルプロパンアミド]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)-3-(4-benzoylphenyl)-2-[(2S)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]hexanamido}hexanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]hexanamide
- Nα-[6-[[6-[(CHO-Met-Leu-Phe-4-Benzoyl-Phe-)amino]hexanoyl]amino]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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