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Molecule record

(2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C38H50N6O5

670.86 g/mol

Loading structure

Molecular properties

Formula
C38H50N6O5
Molar mass
670.86 g·mol−1
Exact mass
670.3843 Da
17
PubChem CID
441243

Functional groups

Alcohol
Alkane / alkyl carbon
Amide
Aromatic ring
Primary amine
Secondary amine
Tertiary amine

Physical properties

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

Common names and synonyms

  • 127779-20-8
  • C38H50N6O5
  • CHEBI:63621
  • CHEMBL114
  • DTXCID4024012
  • DTXSID6044012
  • Fortovase
  • Fortovase(TM)
Show all 24 synonyms
  • Invirase
  • J05AE01
  • L3JE09KZ2F
  • MFCD00866925
  • Monomethanesulfonate, Saquinavir
  • NSC722663
  • ROC
  • RefChem:57420
  • Ro 31-8959/000
  • Ro 318959
  • Ro-31-8959
  • SAQUINAVIR
  • SCH-52852
  • Saquinavirum
  • Saquinivir
  • saquinaviri mesilas

Structure identifiers

Canonical SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Isomeric SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKey
QWAXKHKRTORLEM-UGJKXSETSA-N
PubChem CID
441243

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 (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide; 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