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Molecule record

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C27H37N3O7S

547.67 g/mol

Loading structure

Molecular properties

Formula
C27H37N3O7S
Molar mass
547.67 g·mol−1
Exact mass
547.2352 Da
11
PubChem CID
213039

Functional groups

Alcohol
Alkane / alkyl carbon
Amide
Aromatic ring
Ester
Ether
Primary amine
Secondary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (-)-DARUNAVIR
  • (3-((4-aminobenzenesulfonyl)isobutylamino)-1-benzyl-2-hydroxypropyl)carbamic acid hexahydrofuro(2,3-b)furan-3-yl ester
  • (3R,3aS,6aR)-Hexahydrofuro(2,3-b)furan-3-yl N-((1S,2R)-1-benzyl-2-hydroxy-3-(N1-isobutylsulfanilamido)propyl)carbamate
  • 114, TMC
  • 206361-99-1
  • 2ien
  • AIDS073035
  • CHEBI:367163
Show all 24 synonyms
  • DTXCID8026779
  • DTXSID0046779
  • Darunavir
  • Darunavirum
  • Darunavirum [INN-Latin]
  • Derunavir
  • Ethanolate, Darunavir
  • J05AE10
  • Prezista
  • RefChem:585195
  • TMC-114
  • TMC-41629
  • TMC114
  • UIC-94017
  • UIC94017
  • YO603Y8113

Structure identifiers

Canonical SMILES
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
Isomeric SMILES
CC(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)N
InChI
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKey
CJBJHOAVZSMMDJ-HEXNFIEUSA-N
PubChem CID
213039

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record