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Molecule record

(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid

C20H21N5O6

427.42 g/mol

Loading structure

Molecular properties

Formula
C20H21N5O6
Molar mass
427.42 g·mol−1
Exact mass
427.1492 Da
13
PubChem CID
135410875

Functional groups

Alkane / alkyl carbon
Amide
Aromatic ring
Carboxylic acid
Primary amine
Secondary amine

Physical properties

No source-backed physical properties are curated for this molecule yet.

Common names and synonyms

  • (2R)-2-((4-(2-(2-amino-4-oxo-1,7-dihydropyrrolo(4,5-e)pyrimidin-5-yl)ethyl)benzoyl)amino)pentanedioic acid
  • (S)-2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid
  • 04Q9AIZ7NO
  • 137281-23-3
  • 231514, LY
  • AXTLE
  • Alimta
  • CHEBI:63616
Show all 24 synonyms
  • DTXCID7028304
  • DTXSID2048329
  • L-Glutamic Acid, N-(4-(2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)
  • L-Glutamic acid, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-
  • LY-231514
  • LY231514
  • Multitargeted Antifolate
  • N-(4-(2-(2-Amino-3,4-dihydro-4-oxo-7H-pyrrolo(2,3-d)pyrimdin-5-yl)ethyl)benzoyl)glutamic acid
  • N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid
  • NSC-698037
  • PEMETREXED FOR INJECTION
  • PEMFEXY
  • Pemetrexed
  • Pemetrexed Sodium
  • RefChem:6105
  • pemetrexedum

Structure identifiers

Canonical SMILES
Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
Isomeric SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
InChIKey
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
PubChem CID
135410875

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library
No redistributable or simulated spectroscopy record is attached yet.

Simulated NMR

On-demand educational prediction for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid; not experimental data.

Sources

Molecule identity

Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)
Open source record