Research chemical
CAS Number: 159989-65-8
Product details
For laboratory research and professional procurement workflows.
PubChem CID
64142
Exact Mass
663.301193
InChIKey
NQHXCOAXSHGTIA-SKXNDZRYSA-N
IUPAC Name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
SMILES String
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
Appearance
White to off-white amorphous powder
pKa
-1.2
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
45
H-bond acceptors
10
H-bond donors
5
Rotatable bonds
9
Ring count
4
Aromatic rings
2
Topological polar surface area
156.27 Ų
Computed LogP
4.25
Structural features
Nelfinavir Mesylate (CAS 159989-65-8) is listed in the Pharmaceutical Intermediates portfolio, with molecular formula C33H49N3O7S2 and molecular weight 663. 90 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Intended for research-stage medicinal chemistry and intermediate synthesis workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
SDS signal word: Warning; hazard codes: H317, H319; For research use only.
ChEMBL reports experimental activity evidence for: Cytochrome P450 3A4 (Homo sapiens) — 2 assays; Nuclear factor erythroid 2-related factor 2 (Homo sapiens) — 3 assays; Androgen receptor (Homo sapiens) — 2 assays; Bile acid receptor (Homo sapiens) — 2 assays; Glucocorticoid receptor (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.
Cytochrome P450 3A4
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 notes
MolGraph uses public price and availability evidence as a starting point, then confirms current stock, quotation, COA/SDS, lot specification, lead time, and shipment documentation before final acceptance.
Use the quote panel for visible public options. Additional quantities or specifications can be reviewed by RFQ.
Purity, lot identity, and batch-specific documentation are confirmed before procurement decisions.
Supplier-issued COA and SDS can be requested before handling, storage, shipment, or procurement decisions.
Final quote depends on quantity, lead time, destination, and supplier confirmation.
Nelfinavir Mesylate is listed as in-stock / available for research-use sourcing review. Final availability, lot specification, and lead time are confirmed by RFQ.
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.
Yes. Supplier-issued COA and SDS can be requested during the RFQ workflow. Lot-specific documents depend on supplier and batch confirmation.
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.
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.8
Experimental evidence source: ChEMBL
Nuclear factor erythroid 2-related factor 2
Homo sapiens · SINGLE PROTEIN · 3 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Androgen receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Bile acid receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
Glucocorticoid receptor
Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents
Experimental evidence source: ChEMBL
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 RequestSignal word: Warning
Supplier SDS reference cue; confirm supplier documentation before use.
Hazard statements: H317, H319
Supplier SDS hazard code reference; confirm full text in supplier documentation.
Precautionary statements: P280, P305+P351+P338
Supplier SDS precautionary code reference; confirm full text in supplier documentation.
Shipment review: Required
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.Review preliminary safety reference
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.