Chem
J-GLOBAL ID：200907008895399885
Nikkaji number：J1.774.828I
Nα-[6-[(CHO-Met-Leu-Phe-4-Benzoyl-Phe-)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-[(CHO-Met-Leu-Phe-4-ベンゾイル-Phe-)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： C71H106N18O12S2
Molecular formula furigana： C71-H106-N18-O12-S2
Molecular weight： 1467.860
InChI：
InChI=1S/C71H106N18O12S2/c1-44(2)39-53(85-64(96)50(81-43-90)33-38-102-3)67(99)87-55(40-45-19-7-4-8-20-45)68(100)86-54(41-46-29-31-48(32-30-46)61(93)47-21-9-5-10-22-47)63(95)78-35-15-6-11-28-59(92)82-51(24-17-36-79-69(73)74)65(97)84-52(25-18-37-80-70(75)76)66(98)83-49(62(72)94)23-14-16-34-77-58(91)27-13-12-26-57-60-56(42-103-57)88-71(101)89-60/h4-5,7-10,19-22,29-32,43-44,49-57,60H,6,11-18,23-28,33-42H2,1-3H3,(H2,72,94)(H,77,91)(H,78,95)(H,81,90)(H,82,92)(H,83,98)(H,84,97)(H,85,96)(H,86,100)(H,87,99)(H4,73,74,79)(H4,75,76,80)(H2,88,89,101)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,60-/m0/s1
InChI key：
QRVQGEFXRLUDEJ-USBIFTGASA-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)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-[(CHO-Met-Leu-Phe-4-ベンゾイル-Phe-)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-[(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}-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-[(2S)-3-(4-benzoylphenyl)-2-[(2S)-2-[(2S)-2-[(2S)-2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-phenylpropanamido]propanamido]hexanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]hexanamide
- Nα-[6-[(CHO-Met-Leu-Phe-4-Benzoyl-Phe-)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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