Chem
J-GLOBAL ID：200907056634233844
Nikkaji number：J576.937J
Ac-L-Cys-L-Ile-L-Pro-L-Arg-Gly-L-Asp-O-Butyl-L-Tyr-L-Arg-L-Cys-NH2
Ac-L-Cys-L-Ile-L-Pro-L-Arg-Gly-L-Asp-O-ブチル-L-Tyr-L-Arg-L-Cys-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： C50H82N16O13S2
Molecular formula furigana： C50-H82-N16-O13-S2
Molecular weight： 1179.430
InChI：
InChI=1S/C50H82N16O13S2/c1-5-7-21-79-30-16-14-29(15-17-30)22-33(44(74)61-32(12-9-19-57-50(54)55)43(73)64-35(25-80)41(51)71)63-45(75)34(23-39(69)70)60-38(68)24-58-42(72)31(11-8-18-56-49(52)53)62-47(77)37-13-10-20-66(37)48(78)40(27(3)6-2)65-46(76)36(26-81)59-28(4)67/h14-17,27,31-37,40,80-81H,5-13,18-26H2,1-4H3,(H2,51,71)(H,58,72)(H,59,67)(H,60,68)(H,61,74)(H,62,77)(H,63,75)(H,64,73)(H,65,76)(H,69,70)(H4,52,53,56)(H4,54,55,57)/t27-,31-,32-,33-,34-,35-,36-,37-,40-/m0/s1
InChI key：
JTWXSIUJAFBNNN-IRSLSPRZSA-N
SMILES：
CCCCOc1ccc(C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)C)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N)cc1
Systematic name (3)：
- Ac-L-Cys-L-Ile-L-Pro-L-Arg-Gly-L-Asp-O-ブチル-L-Tyr-L-Arg-L-Cys-NH2
- (3S)-3-{[(1S)-2-(4-ブトキシフェニル)-1-{[(1S)-4-カルバムイミドアミド-1-{[(1R)-1-カルバモイル-2-スルファニルエチル]カルバモイル}ブチル]カルバモイル}エチル]カルバモイル}-3-{2-[(2S)-5-カルバムイミドアミド-2-{[(2S)-1-[(2S,3S)-2-[(2R)-2-アセトアミド-3-スルファニルプロパンアミド]-3-メチルペンタノイル]ピロリジン-2-イル]ホルムアミド}ペンタンアミド]アセトアミド}プロパン酸
- (3S)-3-{[(1S)-2-(4-butoxyphenyl)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}ethyl]carbamoyl}-3-{2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S,3S)-2-[(2R)-2-acetamido-3-sulfanylpropanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}pentanamido]acetamido}propanoic acid
- Ac-L-Cys-L-Ile-L-Pro-L-Arg-Gly-L-Asp-O-Butyl-L-Tyr-L-Arg-L-Cys-NH2
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