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Research chemical

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

CAS Number: 1797406-69-9

Chemical structure
(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide molecular structure, CAS 1797406-69-9

Product details

Identity & specification

Molecular formula
C49H60ClN9O8S2
Molecular weight
1002.6 g/mol
Product type
Research-use catalog compound
Documentation
COA / SDS available by request

For laboratory research and professional procurement workflows.

Technical identifiers

Show PubChem, InChIKey, IUPAC, and SMILES

PubChem CID

122201421

Exact Mass

1001.36948

InChIKey

PTAMRJLIOCHJMQ-PYNGZGNASA-N

SMILES String

Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1

Physical Properties

No physical property values available.

Show more physical data

XLogP

5

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Computed Structure Descriptors

Show calculated structure fields

Heavy atom count

69

H-bond acceptors

17

H-bond donors

4

Rotatable bonds

20

Ring count

7

Aromatic rings

5

Topological polar surface area

211.49 Ų

Computed LogP

5.6

Fragment-like structure rule

No

Lead-like structure rule

No

Drug-like structure rule

No

Structure family

n heterocycle ligand

Precious metal motif

No

Transition metal motif

No

Phosphine ligand motif

No

N-heterocycle motif

Yes

Boronic acid motif

No

Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.

Catalog Facts

Structural features

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8. 3. 0.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Intended for life-science research and analytical workflows; structure-derived tags include nitrogen-containing heterocycle.

Documentation needs

SDS signal word: Warning; hazard codes: H302, H315, H319, H335; For research use only.

Applications & Classification

Life Science ResearchResearch intermediateCustom synthesis building blockResearch chemical sourcingCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow
Biological target reference

ChEMBL reports experimental activity evidence for: Bromodomain-containing protein 4 (Homo sapiens) — 13 assays; von Hippel-Lindau disease tumor suppressor (Homo sapiens) — 2 assays; Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (Homo sapiens) — 3 assays; Bromodomain-containing protein 2 (Homo sapiens) — 5 assays; Bromodomain-containing protein 3 (Homo sapiens) — 4 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Bromodomain-containing protein 4

Homo sapiens · SINGLE PROTEIN · 13 qualifying assays · 7 documents · best pChEMBL 7.58

Experimental evidence source: ChEMBL

von Hippel-Lindau disease tumor suppressor

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 2 documents · best pChEMBL 7.47

Experimental evidence source: ChEMBL

Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C

Homo sapiens · PROTEIN COMPLEX · 3 qualifying assays · 2 documents · best pChEMBL 7.16

Experimental evidence source: ChEMBL

Bromodomain-containing protein 2

Homo sapiens · SINGLE PROTEIN · 5 qualifying assays · 3 documents · best pChEMBL 6.94

Experimental evidence source: ChEMBL

Bromodomain-containing protein 3

Homo sapiens · SINGLE PROTEIN · 4 qualifying assays · 3 documents · best pChEMBL 6.94

Experimental evidence source: ChEMBL

Safety & Handling

Handling & Storage

  • Keep container tightly closed and dry.
  • Store in a well-ventilated place.
  • Avoid contact with skin and eyes.

PPE

Respiratory protection if needed

First Aid

  • Do not give anything to an unconscious person.
  • Rinse mouth with water.

Stability / Reactivity

  • Reactivity and stability.
  • Carbon monoxide, carbon dioxide, hydrogen chloride, nitrogen oxides, sulfur oxides.

Disposal

  • Dispose of remaining and non-recyclable solutions to a licensed company.
  • Contact a professional agency with waste disposal license to handle this substance.
Show additional safety reference fields

Accidental Release

  • Do not generate dust when collecting and disposing.
  • Sweep and shovel up.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Preliminary Safety Reference

For supplier-issued SDS or COA, submit a documentation request.

Safety Reference / SDS Request

Catalog navigation

Related Catalog Entries

Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.

Structure similarityVH032-PEG5-C6-ClView related compound →

Procurement notes

Sourcing context and documentation notes

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Package and specification

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Final lot confirmation

Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.

Supply documentation

Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.

Quotation review

Final quote depends on quantity, lead time, destination, and supplier confirmation.

Procurement questions

Is CAS 1797406-69-9 in stock?

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is in stock. Estimated delivery: 5–9 business days. Submit an RFQ to confirm final price, lot specification, documentation, and destination-specific shipping terms.

How is the final price confirmed?

The page shows a public reference price in the quote panel. Submit an RFQ to confirm current price, quantity breaks, lead time, and destination-specific shipping requirements.

Can MolGraph provide COA or SDS for CAS 1797406-69-9?

Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.