Research chemical
CAS Number: 159989-64-7
Product details
For laboratory research and professional procurement workflows.
PubChem CID
64143
Exact Mass
567.313078
InChIKey
QAGYKUNXZHXKMR-HKWSIXNMSA-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
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
Appearance
Solid
Melting Point
349.8 °C
Water Solubility
1.91 × 10⁻³ g/L
XLogP
5.7
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
40
H-bond acceptors
7
H-bond donors
4
Rotatable bonds
9
Ring count
4
Aromatic rings
2
Topological polar surface area
101.9 Ų
Computed LogP
4.75
Structural features
Nelfinavir (CAS 159989-64-7) is listed in the Pharmaceutical Intermediates portfolio, with molecular formula C32H45N3O4S and molecular weight 567. 80 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
Consult the supplier SDS before handling; hazard codes: H302; For research use only.
ChEMBL reports experimental activity evidence for: Human immunodeficiency virus type 1 protease (Human immunodeficiency virus 1) — 41 assays; Protease (Human immunodeficiency virus 1) — 12 assays; ATP-dependent translocase ABCB1 (Homo sapiens) — 16 assays; Cytochrome P450 3A4 (Homo sapiens) — 5 assays; ATP-dependent translocase ABCB1 (Mus musculus) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical 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 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 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
Yes
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.
Human immunodeficiency virus type 1 protease
Human immunodeficiency virus 1 · SINGLE PROTEIN · 41 qualifying assays · 10 documents · best pChEMBL 11
Experimental evidence source: ChEMBL
Protease
Human immunodeficiency virus 1 · SINGLE PROTEIN · 12 qualifying assays · 8 documents · best pChEMBL 10.15
Experimental evidence source: ChEMBL
ATP-dependent translocase ABCB1
Homo sapiens · SINGLE PROTEIN · 16 qualifying assays · 5 documents · best pChEMBL 6.46
Experimental evidence source: ChEMBL
Cytochrome P450 3A4
Homo sapiens · SINGLE PROTEIN · 5 qualifying assays · 4 documents · best pChEMBL 6.32
Experimental evidence source: ChEMBL
ATP-dependent translocase ABCB1
Mus musculus · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 5.64
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 RequestHazard statements: H302
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.