Chemical identity

N'-Bis THF Darunavir

CAS 1971057-59-6 · C34H45N3O11S

01Identity

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

Lazychem IDLC-22915
PubChem CID122206338
NameN'-Bis THF Darunavir
CAS RN1971057-59-6
Molecular formulaC34H45N3O11S
Molecular weight703.80 g/mol
IUPAC name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-((4-(((((3R, 3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl)oxy)carbonyl)amino)-N-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate
InChIKeyQAEABAUOBFKJOZ-KDWZEFHUSA-N

02Structure identifiers

2D structurePubChem CID 122206338
Two-dimensional chemical structure of N'-Bis THF Darunavir, CAS 1971057-59-6
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 8 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres8
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6
InChINot listed
Formula from structureC34H45N3O11S
Molecular weight from structure703.80 g/mol

03Stereochemistry

The published structure contains 8 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres8Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 256Before 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 1971057-59-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1971057-59-6 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

Darunavir

View API and impurity family

Other names

  • N'-Bis THF Darunavir / Darunavir Impurity 16
  • N'-Bis THF Darunavir
  • Darunavir Impurity 16
  • (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-ylcarbonyl Darunavir
  • 1971057-59-6
  • Darunavir dicarbamate
  • AHN8P4VYZ7
  • UNII-AHN8P4VYZ7
  • (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-((4-(((((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl)oxy)carbonyl)amino)-N-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate
  • Carbamic acid, N-(4-((((2R,3S)-3-(((((3R,3aS,6aR)-hexahydrofuro(2,3-b)furan-3-yl)oxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)(2-methylpropyl)amino)sulfonyl)phenyl)-, (3R,3aS,6aS)-hexahydrofuro(2,3-b)furan-3-yl ester
  • SCHEMBL18289587
  • (3R,3aS,6aS)-Hexahydrofuro[2,3-b]furan-3-yl N-[4-[[[(2R,3S)-3-[[[[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-2-hydroxy-4-phenylbutyl](2-methylpropyl)amino]sulfonyl]phenyl]carbamate

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