Research chemical

Enalkiren

CAS Number: 113082-98-7

Product details

Identity & specification

Molecular formula: C35H56N6O6
Molecular weight: 656.9 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

60594

Exact Mass

656.426134

InChIKey

KQXVERRYBYGQJZ-WRPDIKACSA-N

IUPAC Name

3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methylbutanamide

SMILES String

CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=C(C=C3)OC)NC(=O)CC(C)(C)N)O)O

Physical Properties

No physical property values available.

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

H-bond acceptors

H-bond donors

Rotatable bonds

Ring count

Aromatic rings

Topological polar surface area

191.69 Å²

Computed LogP

2.52

Fragment-like structure rule

Lead-like structure rule

Drug-like structure rule

Structure family

n heterocycle ligand

Precious metal motif

Transition metal motif

Phosphine ligand motif

N-heterocycle motif

Yes

Boronic acid motif

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

Enalkiren (CAS 113082-98-7) is maintained as a cataloged research chemical with formula C35H56N6O6, molecular weight 656. 90 g/mol, PubChem CID 60594.

Sourcing context

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

Research use context

Use this page for identity verification, supplier-aware sourcing review, and RFQ preparation; structure-derived tags include nitrogen-containing heterocycle.

Documentation needs

Review supplier documentation before handling; for research use only.

Applications & Classification

Supplier Catalog Sourcing Commercial Research Chemicals Heterocyclic Building BlocksResearch 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: Renin (Homo sapiens) — 5 assays; Cathepsin D (Bos taurus) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Renin

Homo sapiens · SINGLE PROTEIN · 5 qualifying assays · 5 documents · best pChEMBL 9.12

Experimental evidence source: ChEMBL

Cathepsin D

Bos taurus · SINGLE PROTEIN · 2 qualifying assays · 2 documents

Experimental evidence source: ChEMBL

Safety & Handling

Safety and handling reference content is available through documentation requests.

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

Synonyms & references

Names & Synonyms

EnalkireneAbbott 64662EnalkirenumEnalkirenoL-Histidinamide, N-(3-amino-3-methyl-1-oxobutyl)-O-methyl-L-tyrosyl-N-(1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl)-, (1S-(1R*,2S*,3R*))-

Show all synonyms

(N-(3-amino-3-methyl-1-oxobutyl)-4-methoxy-L-phenylalanyl)-N-(1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl)-L-histidinamide(Alpha-S)-Alpha-((Alpha-S)-Alpha-(3-Amino-3-Methylbutyramido)-p-Methoxyhydrocinnamamido)-N-((1S,2R,3S)-1-(Cyclohexylmethyl)-2,3-Dihydroxy-5-Methylhexyl)Imidazole-4-PropionamideEnalquirenoEnalkirenum [INN-Latin]Enalkirene [INN-French]Enalquireno [INN-Spanish]Enalkiren [USAN:INN](alphaS)-alpha-((alphaS)-alpha-(3-Amino-3-methylbutyramido)-p-methoxyhydrocinnamamido)-N-((1S,2R,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl)imidazole-4-propionamideENALKIREN [INN]Enalkiren (USAN/INN)ENALKIREN [USAN]ENALKIREN [MART.]A 646623-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-(4-methoxy-phenyl)-ethyl]-3-methyl-butyramide

External Identifiers

DSSTOX SUBSTANCE ID: DTXSID10150282CHEMBL ID: CHEMBL300337CHEBI ID: CHEBI:4787UNII: 0U7YZ42Z47DRUGBANK ID: DB03395KEGG ID: C07466KEGG ID: D03738METABOLOMICS WORKBENCH ID: 67781NCI THESAURUS CODE: C87729WIKIDATA ID: Q27094330Abbott-64662

Literature & Patent References

DOI 10.1021/jm00056a005Studies directed toward the design of orally active renin inhibitors. 1. Some factors influencing the absorption of small peptides.PMID 8474101Studies directed toward the design of orally active renin inhibitors. 1. Some factors influencing the absorption of small peptides.DOI 10.1021/jm00088a007C-terminal modifications of nonpeptide renin inhibitors: improved oral bioavailability via modification of physicochemical properties.DOI 10.1021/jm00092a006Structure-activity relationships of a series of 2-amino-4-thiazole-containing renin inhibitors.PMID 1588555C-terminal modifications of nonpeptide renin inhibitors: improved oral bioavailability via modification of physicochemical properties.PMID 1635057Structure-activity relationships of a series of 2-amino-4-thiazole-containing renin inhibitors.DOI 10.1021/jm00111a002Renin inhibitors containing esters at the P2-position. Oral activity in a derivative of methyl aminomalonate.PMID 2066966Renin inhibitors containing esters at the P2-position. Oral activity in a derivative of methyl aminomalonate.

Documentation & Compliance Facts

Compliance Facts

Shipment review: Required

Documentation available by request

Certificate of Analysis (COA): By request

Supplier Safety Data Sheet (SDS): By request

Purity and pack size confirmation: By request

Availability and lead time review: Confirmed by RFQ

Shipment documentation review: By request

For supplier-issued documentation by request, use the RFQ actions on this page.

What happens after RFQ

1We review the CAS identity, quantity, and documentation request.
2We check sourcing options, supplier availability, COA/SDS, purity, pack size, and lead time.
3We review destination and shipment documentation needs when applicable.
4We follow up with a quotation or clarification request.

Text Reference Cues

Additional text reference cues are not available for this catalog entry.

Non-public references are shown as text only and do not imply equivalence, availability, or shared use.

Catalog navigation

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

Procurement questions

What are the key identifiers for Enalkiren (CAS 113082-98-7)?

Enalkiren is identified by CAS 113082-98-7, with molecular formula C35H56N6O6, molecular weight 656.9, InChIKey KQXVERRYBYGQJZ-WRPDIKACSA-N.

Does CAS 113082-98-7 have reported biological target evidence?

ChEMBL contains qualifying experimental assay evidence associated with Renin, Cathepsin D. These records do not establish therapeutic efficacy or clinical use.

Can I request a COA for CAS 113082-98-7?

Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.

Can I request supplier SDS for Enalkiren?

Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.

Is CAS 113082-98-7 available for quotation?

Availability, pack size, lead time, and pricing are confirmed through RFQ.

Can MolGraph support bulk sourcing or custom synthesis review?

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