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

C21H23N5O6 — CID 135545810

IUPAC(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1
InChIKeyLICPJBQGYLPBOC-AWEZNQCLSA-N
MW441.44 g/mol
LogP1.06
Rot. Bonds10

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

(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid (PubChem CID 135545810) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
PubChem CID135545810
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIInChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1
InChIKeyLICPJBQGYLPBOC-AWEZNQCLSA-N
XLogP1.06
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

Pemetrexed
CID 135410875
Pemetrexed Disodium
CID 135413520
Pemetrexed, (R)-
CID 135565230
N-{4-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl}-L-glutamic Acid
CID 135567027
(S)-2-(8-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidin-6-Yl)octanamido)pentanedioic Acid
CID 135567033
Pemetrexed disodium heptahydrate
CID 135564751
Pemetrexed(2-)
CID 135916113
N-(4-{[2-(2-Amino-4-Oxo-4,7-Dihydro-3h-Pyrrolo[2,3-D]pyrimidin-6-Yl)ethyl]amino}benzene-1-Carbonyl)-L-Glutamic Acid
CID 135567163
2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo(2,3-D)pyrimidin-5-YL)-ethyl)-benzoylamino)-3-methyl-butyric acid
CID 135488889
N-{4-[(2-Amino-4-Hydroxy-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl)methyl]benzoyl}-L-Glutamic Acid
CID 135427303
2-[[4-[2-(2-Amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135469568
(S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl)benzamido)pentanedioic acid
CID 135800109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid (CID 135545810) is (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid is Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The InChIKey is LICPJBQGYLPBOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid has a molecular weight of 441.44 g/mol, XLogP of 1.06, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135545810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).