Azd5582

Name: Azd5582 (CAS 1258392-53-8) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 1258392-53-8 · C₅₈H₇₈N₈O₈ · MW 1015.3 g/mol

关于 Azd5582

Azd5582 是一种化学品，登记号为 CAS 1258392-53-8，分子式为 C₅₈H₇₈N₈O₈，摩尔质量为 1015.3 g/mol。

该分子包含 152 个原子，通过 159 个化学键连接。该化合物的完整系统 IUPAC 名称为 (2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide。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，分配系数 logP = 5.9 (正值，亲脂性化合物)，极性表面积 PSA = 200 Å²，6 个氢键供体和 10 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	C₅₈H₇₈N₈O₈
Molar mass	1015.3 g/mol
IUPAC	(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
SMILES	`C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)OCC#CC#CCO[C@@H]5CC6=CC=CC=C6[C@@H]5NC(=O)[C@@H]7CCCN7C(=O)[C@H](C8CCCCC8)NC(=O)[C@H](C)NC)NC`
InChIKey	`WLMCRYCCYXHPQF-ZVMUOSSASA-N`
logP (XLogP3)	5.9
PSA	200 Å²
HBD / HBA	6 / 10
PubChem CID	CID 49847690 ↗

GHS 安全

信号词: 警告

GHS08

H373 — 长期或反复接触可能对器官造成伤害(说明已知的所有受影响器官) (说明接触途径――如已确证无其他接触途径造成这一危害)

科学文献

Brak articles naukowych dla CAS 1258392-53-8 w PubMed / OpenAlex / Semantic Scholar.

同义词

AZD5582 · RefChem:116045 · 1258392-53-8 · AZD-5582 · AZD 5582 · CHEMBL3108827 · NSC787048 · GTPL7710 · SCHEMBL2724968 · C58H78N8O8 · GLXC-06657 · AZD5582? · EX-A1396 · IAC39253 · BDBM50495451

数据来源

📊 PubChem CID 49847690 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

相关分子

Phenyl glycidyl ether (CAS 122-60-1) CAS 122-60-1 · C9H10O2 Vanillin (CAS 121-33-5) CAS 121-33-5 · C8H8O3 2,3-epoxypropyl methacrylate (CAS 106-91-2) CAS 106-91-2 · C7H10O3 Pyrithione zinc (CAS 13463-41-7) CAS 13463-41-7 · C₁₀H₈N₂O₂S₂Zn Serotonin (CAS 50-67-9) CAS 50-67-9 · C10H12N2O Ammonia, anhydrous (CAS 7664-41-7) CAS 7664-41-7 · H3N

📜 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

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.

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/49847690
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

Azd5582 (CAS 1258392-53-8), C58H78N8O8 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

MG-STL-1258392-53-8-ENGRAVED · 1,801,736 △ · 86 MB · SHA-256 98de870a62693011

下载 3D 模型 · ENGRAVED · C H N O

Azd5582 (CAS 1258392-53-8), C58H78N8O8 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-1258392-53-8-NORMAL · 65,440 △ · 3 MB · SHA-256 e61b4414662239e0

下载 3D 模型

模型: Azd5582 · 1258392-53-8
InChIKey: WLMCRYCCYXHPQF-ZVMUOSSASA-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 — Azd5582 (CAS 1258392-53-8)
许可与来源记录: Azd5582 (CAS 1258392-53-8) →
MolGod 分子记录: Azd5582 →
源数据: PubChem CID 49847690 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): e61b4414662239e0556be42cb01a43e94fec46387d1ccb90d1bd2d489756688e
MD5 (STL): dee0af337ca9b9201c6e8884b57b17ea
模型标识符: MG-STL-1258392-53-8
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 (3 MB)📄 下载 3D 模型 · ENGRAVED · C H N O · (86 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。