Chem
J-GLOBAL ID：200907038360021820
Nikkaji number：J576.943D
Ac-D-Pen-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-L-Arg-L-Cys-NH2
Ac-D-Pen-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-メチル-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： C47H75N17O14S2
Molecular formula furigana： C47-H75-N17-O14-S2
Molecular weight： 1166.340
InChI：
InChI=1S/C47H75N17O14S2/c1-23(65)57-36(47(2,3)80)43(76)62-30(19-33(48)66)44(77)64-17-7-10-32(64)42(75)60-26(8-5-15-54-45(50)51)38(71)56-21-34(67)58-29(20-35(68)69)41(74)61-28(18-24-11-13-25(78-4)14-12-24)40(73)59-27(9-6-16-55-46(52)53)39(72)63-31(22-79)37(49)70/h11-14,26-32,36,79-80H,5-10,15-22H2,1-4H3,(H2,48,66)(H2,49,70)(H,56,71)(H,57,65)(H,58,67)(H,59,73)(H,60,75)(H,61,74)(H,62,76)(H,63,72)(H,68,69)(H4,50,51,54)(H4,52,53,55)/t26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
InChI key：
LVAWQDORXWTEFG-MPLUWQATSA-N
SMILES：
COc1ccc(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](CC(=O)N)NC(=O)[C@H](NC(=O)C)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N)cc1
Systematic name (3)：
- Ac-D-Pen-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-メチル-L-Tyr-L-Arg-L-Cys-NH2
- (3S)-3-{[(1S)-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}-2-(4-メトキシフェニル)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)-3-カルバモイル-2-[(2S)-2-アセトアミド-3-メチル-3-スルファニルブタンアミド]プロパノイル]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)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]carbamoyl}-3-{2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S)-2-acetamido-3-methyl-3-sulfanylbutanamido]propanoyl]pyrrolidin-2-yl]formamido}pentanamido]acetamido}propanoic acid
- Ac-D-Pen-L-Asn-L-Pro-L-Arg-Gly-L-Asp-O-Methyl-L-Tyr-L-Arg-L-Cys-NH2
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