tert-butyl N-[(2S,3R,5R)-5-benzyl-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate

• ChemBase编号: 154193
• 分子式: C39H52N4O6
• 平均质量: 672.85338
• 单一同位素质量: 672.3886854
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc1ccccc1)C[C@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](C[C@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1)C
• InChI: InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1
• InChIKey: MURCDOXDAHPNRQ-ZJKZPDEISA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2S,3R,5R)-5-benzyl-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2S,3R,5R)-5-benzyl-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
• 别名: (5S)-(t-Butoxycarbonylamino)-6-phenyl-(4R)hydroxy-(2R)benzylhexanoyl)-L-leu-L-phe-amide; L-685,458

登记号

• CAS号: 292632-98-5
• MDL号: MFCD03093402
• PubChem SID: 162248332
• PubChem CID: 5479543

理论计算性质

• Acid pKa: 12.306839
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 5.4646764
• LogD (pH = 7.4): 5.464672
• Log P: 5.464677
• 摩尔折射率: 189.3112 cm^3
• 极化性: 74.33662 Å^3
• 极化表面积: 159.85 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >10 mg/mL
• 外观: white solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

药理学性质

• 相关基因信息: human ... APH1A(51107), APH1B(83464), NCSTN(23385), NOTCH1(4851), NOTCH2(4853), NOTCH3(4854), NOTCH4(4855), PSEN1(5663), PSEN2(5664), PSENEN(55851)mouse ... Aph1a(226548), Aph1b(208117), Ncstn(59287), Notch1(18128), Notch2(18129), Notch3(18131), Notch4(18132), Psen1(19164), Psen2(19165), Psenen(66340)rat ... Aph1a(365872), Aph1b(300802), Ncstn(289231), Notch1(25496), Notch2(29492), Notch3(56761), Notch4(406162), Psen1(29192), Psen2(81751), Psenen(292788)

产品相关信息

• 纯度: >96% (HPLC)
• Empirical Formula (Hill Notation): C39H52O6N4

详细说明

Sigma Aldrich - L1790

Biochem/physiol Actions
L-685,458 is a potent, selective, structurally novel γ-secretase inhibitor; equipotent inhibitor of both Aβ1-42 and Aβ1-40 production.
Legal Information
Manufactured and sold under license from Merck & Co., Inc.