HCID24988937

2-Methyl-2-{2-[3-(trans-4-methyl-cyclohexyl)-3-phenethyl-ureido]-thiazol-5-ylsulfanyl}-propionic acid

2-methyl-2-[[2-[[(4-methylcyclohexyl)-(2-phenylethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoic acid

C23H31N3O3S2461.6 g/mol

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IDENTITY

结构与身份

标准 SMILES: CC1CCC(N(CCc2ccccc2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)CC1
InChIKey: RHRRFBNHMDKNPP-UHFFFAOYSA-N
分子式: C23H31N3O3S2
平均分子量: 461.6 g/mol
单同位素质量: 461.18068421

COMPUTED

结构计算性质

已同步

XLogP: 5.5
极性表面积: 136 Å²
氢键供体: 2
氢键受体: 6
可旋转键: 8
重原子: 31
形式电荷: 0
复杂度: 605

ALIASES

名称与别名

共 5 条

SCHEMBL2657541SCHEMBL2657543RHRRFBNHMDKNPP-SAABIXHNSA-N2-methyl-2-{2-[3-(trans-4-methyl-cyclohexyl)-3-phenethyl -ureido]-thiazol-5-ylsulfanyl}-propionic acid2-methyl-2-{2-[3-(trans-4-methyl-cyclohexyl)-3-phenethyl-ureido]-thiazol-5-ylsulfanyl}-propionic acid

REACTIONS

参与反应

6 条

全部作为反应物作为生成物作为试剂作为催化剂作为溶剂

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物

HRID 88133 方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

查看条件与参与物

Training data from https://doi.org/10.1039/C8SC04228D (2/10)

作为反应物

HRID 116529 方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

查看条件与参与物

Training data from https://doi.org/10.1039/C8SC04228D (8/10)

作为反应物

HRID 287273 方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (7/10)

作为反应物

HRID 1129982 方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (7/10)

作为反应物

HRID 1133344 方程式

Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (1/10)

作为反应物

HRID 1535796 方程式

Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

查看条件与参与物