(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

CAS 2828433-56-1  ·  C76H124N20O32  ·  MW 1829.9 g/mol

正在加载分子...
3D模型(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid，CAS 2828433-56-1，分子式C76H124N20O32, 摩尔质量 1829.9 g/mol
关于 (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid 是一种化学品，登记号为 CAS 2828433-56-1，分子式为 C76H124N20O32，摩尔质量为 1829.9 g/mol。

该分子包含 252 个原子，通过 254 个化学键连接。 该化合物的完整系统 IUPAC 名称为 (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic 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， 分配系数 logP = -17.7 (负值，亲水性化合物)，极性表面积 PSA = 780 Ų，24 个氢键供体和 36 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 formulaC76H124N20O32
Molar mass1829.9 g/mol
IUPAC(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O
InChIKeyCTKGVHAYNBVRDI-SFDVICJKSA-N
logP (XLogP3)-17.7
PSA780 Ų
HBD / HBA24 / 36
PubChem CIDCID 166450476 ↗
科学文献

Brak articles naukowych dla CAS 2828433-56-1 w PubMed / OpenAlex / Semantic Scholar.

同义词
EX-A7079 · 2828433-56-1
数据来源
相关分子
📜 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 + wspolrzedne losowe 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
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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/166450476
  8. 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)
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CAS 2828433-56-1), C76H124N20O32 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview下载图片

MG-STL-2828433-56-1-ENGRAVED · 3,051,506 △ · 146 MB · SHA-256 7f932a91c4ca54d9

下载 3D 模型 · ENGRAVED · C H N O

(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CAS 2828433-56-1), C76H124N20O32 - 3D ball-and-stick molecular model, MolGod STL preview下载图片

MG-STL-2828433-56-1-NORMAL · 107,136 △ · 5 MB · SHA-256 a49b52a114722181

下载 3D 模型

模型
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid · 2828433-56-1
InChIKey
CTKGVHAYNBVRDI-SFDVICJKSA-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 — (4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CAS 2828433-56-1)
许可与来源记录
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CAS 2828433-56-1) →
MolGod 分子记录
(4S)-4-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-3-hydroxy-2-[[2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid →
源数据
PubChem CID 166450476 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-16
SHA-256 (STL)
a49b52a114722181de2ebe9b79d891e1ce00b3c0b0a482e1adca315a835b2013
MD5 (STL)
bcc9afe3281474fb0de458311298d74c
模型标识符
MG-STL-2828433-56-1
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

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。

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