Chemical identity

(3S,4aS,8aS)-2-[(2R,3R)-3-Amino-2-hydroxy-4-(phenylthio)butyl]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide

CAS 159878-05-4 · C24H39N3O2S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-00305
PubChem CID9824208
Name(3S,4aS,8aS)-2-[(2R,3R)-3-Amino-2-hydroxy-4-(phenylthio)butyl]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide
CAS RN159878-05-4
Molecular formulaC24H39N3O2S
Molecular weight433.65 g/mol
IUPAC name(3S,4aS,8aS)-2-[(2R,3R)-3-Amino-2-hydroxy-4-(phenylthio)butyl]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide
InChIKeyFWGHKOLIXLOLBU-XRYRHKQGSA-N

02Structure identifiers

2D structurePubChem CID 9824208
Two-dimensional chemical structure of (3S,4aS,8aS)-2-[(2R,3R)-3-Amino-2-hydroxy-4-(phenylthio)butyl]-N-(1,1-dimethylethyl)decahydro-3-isoquinolinecarboxamide, CAS 159878-05-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres5
Unassigned stereocentres0
Ring count3
Secondary amines0
Tertiary amines1
N-methyl amine sites0
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CSC3=CC=CC=C3)N)O
InChINot listed
Formula from structureC24H39N3O2S
Molecular weight from structure433.65 g/mol

03Stereochemistry

The published structure contains 5 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 32Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 159878-05-4 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 159878-05-4 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Nelfinavir

View API and impurity family

Other names

  • (3S, 4As, 8aS)-2-[(2R, 3R)-3-amino-2-hydroxy-4-phenylsulfanylbutyl]-N-tert-butyl-3, 4, 4a, 5, 6, 7, 8, 8a-octahydro-1H-isoquinoline-3-carboxamide
  • [3S-(3S, 4aS, 8aS, 2'R, 3'R)]-2-[3'-Amino-2'-hydroxy-4'-(phenyl)thio]butyldecahydroisoquinoline-3-N-t-butylcarboxamide
  • 3-Isoquinolinecarboxamide, 2-[(2R, 3R)-3-amino-2-hydroxy-4-(phenylthio)butyl]-N-(1, 1-dimethylethyl)decahydro-, (3S, 4aS, 8aS)-

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources