Chemical identity

Atazanavir metabolite M5

CAS 1028634-76-5 · C36H50N6O5

01Identity

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

Lazychem IDLC-06907
PubChem CID118753152
NameAtazanavir metabolite M5
CAS RN1028634-76-5
Molecular formulaC36H50N6O5
Molecular weight646.84 g/mol
IUPAC namemethyl ((S)-1-(((2S,3S)-4-(2-((S)-2-amino-3,3-dimethylbutanoyl)-1-(4-(pyridin-2-yl)benzyl)hydrazinyl)-3-hydroxy-1-phenylbutan-2-yl)amino)-3,3-dimethyl-1-oxobutan-2-yl)carbamate
InChIKeyJTDOEPWAZDTPRH-SYQUUIDJSA-N

02Structure identifiers

2D structurePubChem CID 118753152
Two-dimensional chemical structure of Atazanavir metabolite M5, CAS 1028634-76-5
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 4 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres4
Unassigned stereocentres0
Ring count3
Secondary amines0
Tertiary amines1
N-methyl amine sites0
SMILESCC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)N
InChINot listed
Formula from structureC36H50N6O5
Molecular weight from structure646.84 g/mol

03Stereochemistry

The published structure contains 4 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 16Before 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 1028634-76-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1028634-76-5 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

Atazanavir

View API and impurity family

Other names

  • Atazanavir Impurity 8
  • Atazanavir Impurity 26
  • 3-Methyl-L-valine 2-((2S,3S)-2-hydroxy-3-(((2S)-2-((methoxycarbonyl)amino)-3,3-dimethyl-1-oxobutyl)amino)-4-phenylbutyl)-2-((4-(2-pyridinyl)phenyl)methyl)hydrazide
  • 1028634-76-5
  • Atazanavir metabolite M5
  • UXV8UVW0O3
  • UNII-UXV8UVW0O3
  • L-Valine, 3-methyl-, 2-((2S,3S)-2-hydroxy-3-(((2S)-2-((methoxycarbonyl)amino)-3,3-dimethyl-1-oxobutyl)amino)-4-phenylbutyl)-2-((4-(2-pyridinyl)phenyl)methyl)hydrazide
  • RefChem:198357
  • Atazanavir N2-Descarboxymethyl
  • methyl N-[(2S)-1-[[(2S,3S)-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
  • Methyl ((S)-1-(((2S,3S)-4-(2-((S)-2-amino-3,3-dimethylbutanoyl)-1-(4-(pyridin-2-yl)benzyl)hydrazineyl)-3-hydroxy-1-phenylbutan-2-yl)amino)-3,3-dimethyl-1-oxobutan-2-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