Chemical identity

Elobixibat

CAS 439087-18-0 · C36H45N3O7S2

01Identity

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

Lazychem IDLC-100947
PubChem CID9939892
NameElobixibat
CAS RN439087-18-0
Molecular formulaC36H45N3O7S2
Molecular weight695.9 g/mol
IUPAC name2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
InChIKeyXFLQIRAKKLNXRQ-UUWRZZSWSA-N

02Structure identifiers

2D structurePubChem CID 9939892
Two-dimensional chemical structure of Elobixibat, CAS 439087-18-0
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)NCC(=O)O)SC)C4=CC=CC=C4)CCCC
InChINot listed
Formula from structureC36H45N3O7S2
Molecular weight from structure695.9 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

2 records

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.

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 439087-18-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 439087-18-0 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

No parent compound is listed.

Other names

  • Elobixibat
  • 439087-18-0
  • Goofice
  • AZD7806
  • A3309
  • 865UEK4EJC
  • DTXSID00195985
  • Glycine, (2R)-N-(2-((3,3-dibutyl-2,3,4,5-tetrahydro-7-(methylthio)-1,1-dioxido-5-phenyl-1,5-benzothiazepin-8-yl)oxy)acetyl)-2-phenylglycyl-
  • elobixibatum
  • 2-(((2R)-2-((2-((3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydrobenzo(b)(1,4)thiazepin-8-yl)oxy)acetyl)amino)-2-phenylacetyl)amino)acetic acid
  • RefChem:590717
  • DTXCID40118476

Related records from the same parent family

No related records are linked by parent name.

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