COG133 (trifluoroacetate salt)

CAS 2828432-37-5  ·  C99H182F3N37O21  ·  MW 2283.7 g/mol

Loading molecule...
3D model COG133 (trifluoroacetate salt), CAS 2828432-37-5, molecular formula C99H182F3N37O21, molar mass 2283.7 g/mol
About COG133 (trifluoroacetate salt)

COG133 (trifluoroacetate salt) is a chemical compound registered under number CAS 2828432-37-5, with the molecular formula C99H182F3N37O21, and a molar mass of 2283.7 g/mol.

The molecule contains 342 atoms connected by 341 chemical bonds. The full systematic IUPAC name of this compound is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide;2,2,2-trifluoroacetic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 986 Ų, 38 donors and 32 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC99H182F3N37O21
Molar mass2283.7 g/mol
IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]hexanamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C.C(=O)(C(F)(F)F)O
InChIKeyYRYTWYOGXATSSP-BGJGLIJFSA-N
logP (XLogP3)—
PSA986 Ų
HBD / HBA38 / 32
PubChem CIDCID 163336983 ↗
Scientific literature

Brak articles naukowych dla CAS 2828432-37-5 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
COG 133 TFA · COG133 (trifluoroacetate salt) · 2828432-37-5 · Cog 133 trifluoroacetate · COG 133? · AS-89734 · G72063
Data sources
Related molecules
📜 License & provenancePREDICTED 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 / 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.

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.

5 stereo element(s) undefined in the source record (0 stereocentre(s), 5 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
  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/163336983
  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)
COG133 (trifluoroacetate salt) (CAS 2828432-37-5), C99H182F3N37O21 - 3D ball-and-stick molecular model, engraved element symbols (C H F N O), MolGod STL previewDownload image

MG-STL-2828432-37-5-ENGRAVED · 3,970,356 △ · 189 MB · SHA-256 03ee4954164d883d

Download 3D model · ENGRAVED · C H F N O

COG133 (trifluoroacetate salt) (CAS 2828432-37-5), C99H182F3N37O21 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-2828432-37-5-NORMAL · 144,672 △ · 7 MB · SHA-256 00ebc928335c3f27

Download 3D model

Model
COG133 (trifluoroacetate salt) · 2828432-37-5
InChIKey
YRYTWYOGXATSSP-BGJGLIJFSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — COG133 (trifluoroacetate salt) (CAS 2828432-37-5)
License & provenance record
COG133 (trifluoroacetate salt) (CAS 2828432-37-5) →
MolGod molecule record
COG133 (trifluoroacetate salt) →
Source data
PubChem CID 163336983 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-16
SHA-256 (STL)
00ebc928335c3f2749ce1586e7a2c3840dbd845bd6b234840ad43a047b82881d
MD5 (STL)
5d01b8adb62b17aab65acd61adefc59f
Model identifier
MG-STL-2828432-37-5
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet
Free printable molecule model
Download the model, print it and use it in education. When you publish a photo, a material or an adaptation, the CC BY-SA 4.0 International licence requires you to credit “MolGod Scientific” as the author of the model, link to the original and to the licence text, indicate any changes you made and share adaptations under the same licence. A ready-to-use attribution text is in this section. No sign-up, no fees and no obligation to leave a review.

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

—