# (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 **PubChem CID:** [166450476](https://pubchem.ncbi.nlm.nih.gov/compound/166450476) **Molecular formula:** C76H124N20O32 **Molar mass:** 1829.9 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 **SMILES:** `C[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` **InChIKey:** `CTKGVHAYNBVRDI-SFDVICJKSA-N` **InChI:** `InChI=1S/C76H124N20O32/c1-38(2)27-45(67(118)88-50(37-100)76(127)128)85-70(121)51-11-9-18-96(51)75(126)49(36-99)87-64(115)42(8)79-65(116)44(14-16-56(104)105)83-68(119)46(28-57(106)107)84-66(117)43(13-15-53(77)101)82-63(114)41(7)80-69(120)47(34-97)86-71(122)52-12-10-17-95(52)74(125)48(35-98)81-54(102)29-78-72(123)61(39(3)4)90-73(124)62(40(5)6)89-55(103)30-91-19-21-92(31-58(108)109)23-25-94(33-60(112)113)26-24-93(22-20-91)32-59(110)111/h38-52,61-62,97-100H,9-37H2,1-8H3,(H2,77,101)(H,78,123)(H,79,116)(H,80,120)(H,81,102)(H,82,114)(H,83,119)(H,84,117)(H,85,121)(H,86,122)(H,87,115)(H,88,118)(H,89,103)(H,90,124)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,127,128)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,61-,62-/m0/s1` ## Physicochemical properties | Parameter | Value | |---|---| | logP (XLogP3) | -17.7 | | PSA | 780 Ų | | Hydrogen bond donors | 24 | | Hydrogen bond acceptors | 36 | | Rotatable bonds | 52 | | Heavy atoms | 128 | ## 3D structure The molecule contains 252 atoms connected by 254 chemical bonds. Interactive 3D model available at: https://molgod.org/molecule/2828433-56-1/ ## Synonyms - EX-A7079 - 2828433-56-1 ## Regulatory compliance checklist Status based on: ADR 2025 (Table A), REACH Annex XVII, CLP Annex VI (harmonised classification), hazard class from the m14-spill DB, SVHC, GIS and the Polish OEL list. Principle: no data = no claim (we do NOT declare "no restrictions" without a basis). 0 required / 12 items ### SDS (Safety Data Sheet) available - **fulfilled** (met / sds) - How to comply: Requirement: current SDS compliant with Reg. 1907/2006 (REACH) Annex II, 16-section format. - [Source / form](https://echa.europa.eu/information-on-chemicals) ### Compliant CLP label (pictograms + signal word + H/P) - **to be verified** (unknown / clp_label) - How to comply: No confirmed classification for this substance — the CLP labeling obligation CANNOT BE DETERMINED. Do not assume either an obligation or its absence: verify the supplier's self-classification and the entry in CLP Annex VI before placing on the market. - [Source / form](https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008R1272) ### Chemical OSH training (substance-specific) - **to be verified** (unknown / bhp_training) - How to comply: Laboratory staff: initial training (general induction + job-specific) + refresher training every 5 years (or every 3 for engineering/technical positions). Documentation kept in personnel files. - [Source / form](https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20040180169) ### BDO registration (Polish Waste Database) - **to be verified** (unknown / bdo_registration) - How to comply: No confirmed hazard classification — the BDO status cannot be determined. Verify the CLP classification and the BDO obligation before disposal; do not assume there is no obligation. - [Source / form](https://bdo.mos.gov.pl/) ### ADR transport (international agreement) - **to be verified** (unknown / adr_transport) - How to comply: No ADR data in the MOL-GOD dataset for this CAS number. Do NOT assume there are no restrictions — before shipping, verify the transport classification in ADR 2025 (Table A) and in section 14 of the safety data sheet (SDS). - [Source / form](https://unece.org/transport/dangerous-goods/adr-2025-files) ### REACH registration (>1 t/year EU import) - **conditional** (conditional / reach_registration) - How to comply: Importers/manufacturers ≥1 tonne/year must register the substance with ECHA (technical dossier + Chemical Safety Report if ≥10 t). Check the ECHA Annex VI / registered substances list. - [Source / form](https://echa.europa.eu/regulations/reach/registration) ### SVHC notification (Substances of Very High Concern) - **to be verified** (unknown / svhc_declaration) - How to comply: SVHC status not verified against the available dataset — check the current ECHA candidate list; do not assume the absence of an entry. - [Source / form](https://echa.europa.eu/candidate-list-table) ### REACH Annex XIV (authorisation list) - **to be verified** (unknown / reach_annex_xiv) - How to comply: Not verified against the ECHA Authorisation List — check REACH Annex XIV. - [Source / form](https://echa.europa.eu/authorisation-list) ### REACH Annex XVII (use/marketing restrictions) - **to be verified** (unknown / reach_annex_xvii) - How to comply: No entry in the harmonised classification dataset (CLP Annex VI) for this CAS number — status of entries 28–30 (CMR ban) NOT VERIFIED; do not assume the restriction does not apply. The dataset of Annex XVII restrictions is also incomplete — check the consolidated Annex XVII and the harmonised CMR classification on the ECHA website. - [Source / form](https://echa.europa.eu/substances-restricted-under-reach) ### OEL — Occupational Exposure Limit in the working environment - **to be verified** (unknown / nds_workplace) - How to comply: No NDS data in the MOL-GOD dataset (incomplete set — ~41 of ~600 substances in the list). Absence does NOT mean there is no NDS — check the full list in Dz.U. 2024 poz. 1017 (Regulation of the Ministry of Family and Social Policy of 4 September 2024), and where none exists apply the OEL from EU directives or values recommended by NIOSH/ACGIH. - [Source / form](https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20240001017) ### GIS register (precursors / psychotropics) - **to be verified** (unknown / gis_register) - How to comply: Does not appear in the available working set of precursors (list incomplete). Absence is NOT a confirmation — verify against Annex I of Reg. (EC) 273/2004 and the GIS list before placing on the market. - [Source / form](https://www.gov.pl/web/gis) ### Safety Data Sheet in Polish - **fulfilled** (met / sds_pl) - How to comply: Requirement: SDS in Polish for trade in PL (Art. 31 REACH + Chemical Substances Act Art. 17). - [Source / form](https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20012112135) ## Data sources - [PubChem CID 166450476](https://pubchem.ncbi.nlm.nih.gov/compound/166450476) - [NIST WebBook](https://webbook.nist.gov/cgi/cbook.cgi?ID=2828433-56-1) - [ChEMBL](https://www.ebi.ac.uk/chembl/g/#search_results/all/query=2828433-56-1) --- *Last updated: 2026-10-17 · Generator: MOL-GOD v3.12.33*