Chemical identity

EC 609-782-3

CAS 400827-68-1 · C36H28N4O4S3

01Identity

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

Lazychem IDLC-10080
PubChem CID68808181
NameEC 609-782-3
CAS RN400827-68-1
Molecular formulaC36H28N4O4S3
Molecular weight676.8 g/mol
IUPAC nameBenzhydryl (6R,7R)-8-oxo-7-(2-phenylacetamido)-3-((4-(pyridin-4-yl)thiazol-2-yl)thio)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChIKeyVXJFBSXELWIKCO-KAODMTDESA-N

02Structure identifiers

2D structurePubChem CID 68808181
Two-dimensional chemical structure of EC 609-782-3, CAS 400827-68-1
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 7 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count7
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESC1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)SC6=NC(=CS6)C7=CC=NC=C7
InChINot listed
Formula from structureC36H28N4O4S3
Molecular weight from structure676.8 g/mol

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before 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 400827-68-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 400827-68-1 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

Ceftaroline

View associated product family

Other names

  • Ceftaroline Impurity 14
  • Diphenylmethyl (6R,7R)-8-oxo-7-((phenylacetyl)amino)-3-((4-(pyridin-4-yl)-1,3-thiazol-2-yl)thio)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate
  • EC 609-782-3
  • Diphenylmethyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • RefChem:588928
  • 609-782-3
  • 400827-68-1
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 8-oxo-7-[(2-phenylacetyl)amino]-3-[[4-(4-pyridinyl)-2-thiazolyl]thio]-, diphenylmethyl ester, (6R,7R)-
  • (6R,7R)-Benzhydryl 8-oxo-7-(2-phenylacetamido)-3-((4-(pyridin-4-yl)thiazol-2-yl)thio)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • SCHEMBL3835491
  • VXJFBSXELWIKCO-KAODMTDESA-N
  • DTXSID501100987

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