Chem
J-GLOBAL ID：201207013788138288
Nikkaji number：J3.055.569D
Cyclo[Ser-[3-(2-amino*phenylethynyl)benzoyl]-Pro-Phe-Asp-Leu-Phe-Ile-Arg-Lys-]
シクロ[Ser-[3-(2-アミノ*フェニルエチニル)ベンゾイル]-Pro-Phe-Asp-Leu-Phe-Ile-Arg-Lys-]
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： C69H90N14O13
Molecular formula furigana： C69-H90-N14-O13
Molecular weight： 1323.564
InChI：
InChI=1S/C69H90N14O13/c1-5-42(4)58-67(95)76-50(28-17-33-73-69(71)72)59(87)75-49(27-14-15-32-70)60(88)81-55(40-84)65(93)74-48-26-13-12-24-46(48)31-30-45-23-16-25-47(36-45)68(96)83-34-18-29-56(83)66(94)80-52(37-43-19-8-6-9-20-43)62(90)79-54(39-57(85)86)63(91)77-51(35-41(2)3)61(89)78-53(64(92)82-58)38-44-21-10-7-11-22-44/h6-13,16,19-26,36,41-42,49-56,58,84H,5,14-15,17-18,27-29,32-35,37-40,70H2,1-4H3,(H,74,93)(H,75,87)(H,76,95)(H,77,91)(H,78,89)(H,79,90)(H,80,94)(H,81,88)(H,82,92)(H,85,86)(H4,71,72,73)/t42-,49-,50-,51-,52-,53-,54-,55-,56-,58-/m0/s1
InChI key：
LNUMSIXTUVIQNT-BDOCWIGKSA-N
SMILES：
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)c2cccc(c2)C#Cc2ccccc2NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC1=O
Systematic name (3)：
- シクロ[Ser-[3-(2-アミノ*フェニルエチニル)ベンゾイル]-Pro-Phe-Asp-Leu-Phe-Ile-Arg-Lys-]
- 2-[(7S,10S,13S,16S,19S,22S,25S,28S,31S)-28-(4-アミノブチル)-10,19-ジベンジル-22-[(2S)-ブタン-2-イル]-25-(3-カルバムイミドアミドプロピル)-31-(ヒドロキシメチル)-16-(2-メチルプロピル)-2,8,11,14,17,20,23,26,29,32-デカオキソ-3,9,12,15,18,21,24,27,30,33-デカアザテトラシクロ[40.3.1.03,7.034,39]ヘキサテトラコンタ-1(45),34,36,38,42(46),43-ヘキサエン-40-イン-13-イル]酢酸
- 2-[(7S,10S,13S,16S,19S,22S,25S,28S,31S)-28-(4-aminobutyl)-10,19-dibenzyl-22-[(2S)-butan-2-yl]-25-(3-carbamimidamidopropyl)-31-(hydroxymethyl)-16-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32-decaoxo-3,9,12,15,18,21,24,27,30,33-decaazatetracyclo[40.3.1.03,7.034,39]hexatetraconta-1(45),34,36,38,42(46),43-hexaen-40-yn-13-yl]acetic acid
- Cyclo[Ser-[3-(2-amino*phenylethynyl)benzoyl]-Pro-Phe-Asp-Leu-Phe-Ile-Arg-Lys-]
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