2-((((6S)-2,6-diamino-3-(((2S)-2-((2-aminoacetyl)amino)-3-(3-hydroxyphenyl)propanoyl)-methylamino)-8-methylsulfanyl-5-oxooctanoyl)-((E)-(5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene)methyl)carbamoyl)amino)-3-(3-hydroxyphenyl)propanoic acid
基本情報
- CAS
114797-06-7- 標準SMILES
CSCC[C@H](N)C(=O)CC(C(N)C(=O)N(/C=C1\CC(O)C(n2ccc(=O)[nH]c2=O)O1)C(=O)NC(Cc1cccc(O)c1)C(=O)O)N(C)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)CN- InChIKey
MPTMYAPJXMRAGQ-AZRLKSMXSA-N- 分子式
- C40H51N9O13S
- 平均分子量
- 898 g/mol
- 単同位体質量
- 897.33270389
概要
2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid has been reported in Streptomyces filamentosus and Streptomyces flavidovirens with data available.
名称と識別子
- 優先名称
- 2-((((6S)-2,6-diamino-3-(((2S)-2-((2-aminoacetyl)amino)-3-(3-hydroxyphenyl)propanoyl)-methylamino)-8-methylsulfanyl-5-oxooctanoyl)-((E)-(5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene)methyl)carbamoyl)amino)-3-(3-hydroxyphenyl)propanoic acid
- IUPAC
- 2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid
名称と別名
2-[[[(6S)-2,6-diamino-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-(3-hydroxyphenyl)propanoyl]-methylamino]-8-methylsulfanyl-5-oxooctanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]carbamoyl]amino]-3-(3-hydroxyphenyl)propanoic acid2-((((6S)-2,6-diamino-3-(((2S)-2-((2-aminoacetyl)amino)-3-(3-hydroxyphenyl)propanoyl)-methylamino)-8-methylsulfanyl-5-oxooctanoyl)-((E)-(5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene)methyl)carbamoyl)amino)-3-(3-hydroxyphenyl)propanoic acidRefChem:1060421MRD CSCHEMBL29711118Butanamide, N-(((1-carboxy-2-(3-hydroxyphenyl)ethyl)amino)carbonyl)methionyl-N-((5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene)methyl)-N(sup 3)-(N-glycyl-3-hydroxyphenylalanyl)-N(sup 3)-methyl-D-2,3-diamino-
データベース識別子
- CAS
114797-06-7- PubChem CID
- 3037005
物性
構造計算による物性
- XLogP
- -3.9
- 極性表面積
- 376 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 17
- 回転可能結合数
- 20
- 重原子数
- 63
- 形式電荷
- 0
- 複雑度
- 1,750
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