(2S)-N-benzyl-2-{[(2S,4R)-4-hydroxy-1-(1-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]formamido}-N-methyl-3-(naphthalen-2-yl)propanamide hydrate

• ChemBase编号: 154935
• 分子式: C36H38N4O5
• 平均质量: 606.71072
• 单一同位素质量: 606.28422034
• SMILES: Cn1c2ccccc2cc1C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1)O.O
• Canonical SMILES: O[C@@H]1C[C@H](N(C1)C(=O)c1cc2c(n1C)cccc2)C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2.O
• InChI: InChI=1S/C36H36N4O4.H2O/c1-38(22-24-10-4-3-5-11-24)35(43)30(19-25-16-17-26-12-6-7-13-27(26)18-25)37-34(42)32-21-29(41)23-40(32)36(44)33-20-28-14-8-9-15-31(28)39(33)2;/h3-18,20,29-30,32,41H,19,21-23H2,1-2H3,(H,37,42);1H2/t29-,30+,32+;/m1./s1
• InChIKey: QOMUXFWVTKDGGK-ZGCLDRINSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-benzyl-2-{[(2S,4R)-4-hydroxy-1-(1-methyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]formamido}-N-methyl-3-(naphthalen-2-yl)propanamide hydrate
• IUPAC传统名: (2S)-N-benzyl-2-{[(2S,4R)-4-hydroxy-1-(1-methylindole-2-carbonyl)pyrrolidin-2-yl]formamido}-N-methyl-3-(naphthalen-2-yl)propanamide hydrate
• 别名: (4R)-4-Hydroxy-1-[(1-methyl-1H-indol-3-yl)carbonyl]-L-prolyl-N-methyl-3-(2-naphthalenyl)-N-(phenylmethyl)-L-alaninamide hydrate; FK888 hydrate; N2-[(4R)-4-hydroxyl-1-(1-methyl-1H-indol-3-yl)carbonyl-L-prolyl]-N-methyl-N-phenylmethyl-3-(2-naphthyl)-L-alaninamide hydrate; FK888 hydrate

登记号

• CAS号: 138449-07-7(anhydrous)
• MDL号: MFCD19686961
• PubChem SID: 162249073
• PubChem CID: 71312031

理论计算性质

• Acid pKa: 12.576854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9358835
• LogD (pH = 7.4): 3.9358811
• Log P: 3.9358835
• 摩尔折射率: 170.0741 cm^3
• 极化性: 67.57398 Å^3
• 极化表面积: 94.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥13 mg/mL
• 外观: white to tan powder
• 比旋光度: [α]/D -135 to -145°, c = 1 in methanol

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C36H36N4O4 · xH2O

详细说明

Sigma Aldrich - F1183

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