Thalidomide-O-amido-C3-PEG3-C1-NH2

Name: Thalidomide-O-amido-C3-PEG3-C1-NH2 (CAS 1799711-29-7) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 1799711-29-7 · C₂₇H₃₅F₃N₄O₁₁ · MW 648.6 g/mol

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二维结构

关于 Thalidomide-O-amido-C3-PEG3-C1-NH2

Thalidomide-O-amido-C3-PEG3-C1-NH2 是一种化学品，登记号为 CAS 1799711-29-7，分子式为 C₂₇H₃₅F₃N₄O₁₁，摩尔质量为 648.6 g/mol。

该分子包含 80 个原子，通过 81 个化学键连接。该化合物的完整系统 IUPAC 名称为 N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid。上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面，极性表面积 PSA = 213 Å²，4 个氢键供体和 15 个氢键受体。这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质

Molecular formula	C₂₇H₃₅F₃N₄O₁₁
Molar mass	648.6 g/mol
IUPAC	N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
SMILES	`C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCC(=O)NCCCOCCOCCOCCCN.C(=O)(C(F)(F)F)O`
InChIKey	`QLXAREGCLBGPLF-UHFFFAOYSA-N`
logP (XLogP3)	—
PSA	213 Å²
HBD / HBA	4 / 15
PubChem CID	CID 121411156 ↗

科学文献

Brak articles naukowych dla CAS 1799711-29-7 w PubMed / OpenAlex / Semantic Scholar.

同义词

Thalidomide-O-amido-C3-PEG3-C1-NH2 · 1799711-29-7 · Thali-4-O-Linker · orb1691482 · SCHEMBL17839943 · C27H35F3N4O11 · MFCD32878273 · AKOS040757030 · MS-30948 · SY500278 · HY-131646 · CS-0138144 · F82762 · T39215 · F554898

数据来源

📊 PubChem CID 121411156 — NIH
🔬 NIST WebBook — 光谱
💊 ChEMBL — 生物活性

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📜 许可与来源PREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

1 stereo element(s) undefined in the source record (1 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/121411156
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

Thalidomide-O-amido-C3-PEG3-C1-NH2 (CAS 1799711-29-7), C27H35F3N4O11 - 3D ball-and-stick molecular model, engraved element symbols (C H F N O), MolGod STL preview

MG-STL-1799711-29-7-ENGRAVED · 983,352 △ · 47 MB · SHA-256 1693d12f30ac092d

下载 3D 模型 · ENGRAVED · C H F N O

Thalidomide-O-amido-C3-PEG3-C1-NH2 (CAS 1799711-29-7), C27H35F3N4O11 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-1799711-29-7-NORMAL · 34,240 △ · 2 MB · SHA-256 5afaddc5a9b5026e

下载 3D 模型

模型: Thalidomide-O-amido-C3-PEG3-C1-NH2 · 1799711-29-7
InChIKey: QLXAREGCLBGPLF-UHFFFAOYSA-N
许可协议: CC BY-SA 4.0 International (来源权利未确定 — 尚未授予)
署名: MolGod Scientific — Thalidomide-O-amido-C3-PEG3-C1-NH2 (CAS 1799711-29-7)
许可与来源记录: Thalidomide-O-amido-C3-PEG3-C1-NH2 (CAS 1799711-29-7) →
MolGod 分子记录: Thalidomide-O-amido-C3-PEG3-C1-NH2 →
源数据: PubChem CID 121411156 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): 5afaddc5a9b5026ee18532e33a138b0387558221b49f070f1167fbe9daca316f
MD5 (STL): f16c654b3f42f84f5561be0cb9018b81
模型标识符: MG-STL-1799711-29-7
转换: MolGod Scientific 球棍模型网格
更改: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: 尚未发布

📄 下载 3D 模型 (2 MB)📄 下载 3D 模型 · ENGRAVED · C H F N O · (47 MB)

本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。