基本情報
- CAS
138661-02-6- 標準SMILES
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O- InChIKey
CNLWNYCFDMAZCB-HUVROIHYSA-N- 分子式
- C63H87N13O19S2
- 平均分子量
- 1,394.6 g/mol
- 単同位体質量
- 1,393.56825994
概要
Pentetreotide has been used in trials studying the diagnosis of Cushing's syndrome.
名称と識別子
- 優先名称
- Pentetreotide
- IUPAC
- 2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
名称と別名
PentetreotideDTPA-SMS138661-02-6SDZ 215-811s(-)-pentetoreotideG083B71P98SDZ-215-811SSDZ-215811L-Cysteinamide, N-(2-((2-(bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-(2-hydroxy-1-(hydroxymethyl)propyl)-, cyclic (3-8)-disulfide, (R-,(R*,R*))-pentetreotidumPentetreotidaDTXSID001027431
名称をさらに表示
RefChem:860057V09IB01DTXCID2015115952-(2-((2-(((2R)-1-(((4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-4-(((2R,3R)-1,3-dihydroxybutan-2-yl)carbamoyl)-7-((1R)-1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)-(carboxymethyl)amino)ethyl-(2-(bis(carboxymethyl)amino)ethyl)amino)acetic acidPentetoreotideN-(2-((2-(Bis(carboxymethyl)amino)ethyl)(carboxymethyl)amino)ethyl)-N-(carboxymethyl)glycyl-D-phenylalanyl-L-cysteinyl-L-phenylalanyl-D-tryptophyl-L-lysyl-L-threonyl-N-((1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl)-L-cysteinamide cyclic (3-8)-disulfideDTPA-octreotidePentetreotide [INN:BAN]
データベース識別子
物性
構造計算による物性
- XLogP
- -9.4
- 極性表面積
- 545 Ų
- 水素結合供与体数
- 17
- 水素結合受容体数
- 25
- 回転可能結合数
- 34
- 重原子数
- 97
- 形式電荷
- 0
- 複雑度
- 2,590
関連反応
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