Chemical identity

Ritonavir EP Impurity S / Ritonavir BP Impurity S / Ritonavir Valine Urea Analog

CAS 2084828-53-3 · C52H61N7O8S2

01Identity

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

Lazychem IDLC-27140
PubChem CID76962732
NameRitonavir EP Impurity S / Ritonavir BP Impurity S / Ritonavir Valine Urea Analog
CAS RN2084828-53-3
Molecular formulaC52H61N7O8S2
Molecular weight976.21 g/mol
IUPAC nameThiazol-5-yl-methyl [(1S,2S,4S)-1-benzyl-4-[[(2S)-2[[[(1S,3S,4S)-1-benzyl-3-hydroxy-5-phenyl-4-[[(thiazol-5-ylmethoxy)carbonyl]amino]pentyl]carbamoyl] amino]-3-methylbutanoyl]amino]-2-hydroxy-5-phenylpentyl]carbamate
InChIKeyUFFLDXFQXNYZLF-BHRSBNONSA-N

02Structure identifiers

2D structurePubChem CID 76962732
Two-dimensional chemical structure of Ritonavir EP Impurity S / Ritonavir BP Impurity S / Ritonavir Valine Urea Analog, CAS 2084828-53-3
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 7 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres7
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N[C@@H](CC4=CC=CC=C4)C[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)OCC6=CN=CS6)O
InChINot listed
Formula from structureC52H61N7O8S2
Molecular weight from structure976.21 g/mol

03Stereochemistry

The published structure contains 7 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres7Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 128Before 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 2084828-53-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2084828-53-3 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

Ritonavir

View API and impurity family

Other names

  • Ritonavir EP Impurity S
  • Ritonavir BP Impurity S / Ritonavir Valine Urea Analog
  • 2084828-53-3
  • (3S,4S,6S,10S,13S,15S,16S)-bis(thiazol-5-ylmethyl)-4,15-dihydroxy-10-isopropyl-8,11-dioxo-3,6,13,16-tetrabenzyl-2,7,9,12,17-pentaazaoctadecanedioate
  • I8743EEB07
  • RITONAVIR IMPURITY S [EP IMPURITY]
  • Q27280562
  • 2,7,9,12,17-Pentaazaoctadecanedioic acid, 4,15-dihydroxy-10-(1-methylethyl)-8,11-dioxo-3,6,13,16-tetrakis(phenylmethyl)-, 1,18-bis(5-thiazolylmethyl) ester, (3S,4S,6S,10S,13S,15S,16S)
  • BIS(THIAZOL-5-YLMETHYL)-4,15-DIHYDROXY-10-ISOPROPYL-8,11-DIOXO-3,6,13,16-TETRABENZYL-2,7,9,12,17-PENTAAZAOCTADECANEDIOATE, (3S,4S,6S,10S,13S,15S,16S)-
  • THIAZOL-5-YLMETHYL ((1S,2S,4S)-1-BENZYL-4-(((2S)-2-((((1S,3S,4S)-1-BENZYL-3-HYDROXY-5-PHENYL-4-(((THIAZOL-5-YLMETHOXY)CARBONYL)AMINO)PENTYL)CARBAMOYL)AMINO)-3-METHYLBUTANOYL)AMINO)-2-HYDROXY-5-PHENYLPENTYL)CARBAMATE
  • thiazol-5-ylmethyl ((5S,6S,8S,11S,15S,17S,18S)-5,8,15-tribenzyl-6,17-dihydroxy-11-isopropyl-3,10,13-trioxo-19-phenyl-1-(thiazol-5-yl)-2-oxa-4,9,12,14-tetraazanonadecan-18-yl)carbamate
  • Thiazol-5-ylmethyl ((5S,6S,8S,12S,15S,17S,18S)-5,8,15-tribenzyl-6,17-dihydroxy-12-isopropyl-3,10,13-trioxo-19-phenyl-1-(thiazol-5-yl)-2-oxa-4,9,11,14-tetraazanonadecan-18-yl)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