Chemical identity

Elobixibat Acid Impurity/ Des-Glycinyl Elobixibat

CAS 439086-76-7 · C34H42N2O6S2

01Identity

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

Lazychem IDLC-13885
PubChem CID18442445
NameElobixibat Acid Impurity/ Des-Glycinyl Elobixibat
CAS RN439086-76-7
Molecular formulaC34H42N2O6S2
Molecular weight638.8 g/mol
IUPAC name1,1-Dioxo-3,3-dibutyl-5-phenyl-7-methylthio-8-[N-((R)-a-carboxybenzyl)carbamoylmethoxy]-2,3,4,5-tetrahydro-1,5-benzothiazepine
InChIKeyFHPGPFMCENWARO-JGCGQSQUSA-N

02Structure identifiers

2D structurePubChem CID 18442445
Two-dimensional chemical structure of Elobixibat Acid Impurity/ Des-Glycinyl Elobixibat, CAS 439086-76-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count4
Secondary amines0
Tertiary amines1
N-methyl amine sites0
SMILESCCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)O)SC)C4=CC=CC=C4)CCCC
InChINot listed
Formula from structureC34H42N2O6S2
Molecular weight from structure638.8 g/mol

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before 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 439086-76-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 439086-76-7 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

Elobixibat

View API and impurity family

Other names

  • Elobixibat Acid Impurity
  • Des-Glycinyl Elobixibat
  • (R)-2-(2-((3, 3-Dibutyl-7-(methylthio)-1, 1-dioxido-5-phenyl-2, 3, 4, 5-tetrahydrobenzo[b][1, 4]thiazepin-8-yl)oxy)acetamido)-2-phenylacetic acid

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