2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid

C22H26N4O6 — CID 135576258

IUPAC2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)C(CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC2
InChIInChI=1S/C22H26N4O6/c23-22-25-15-9-8-13(18(15)20(30)26-22)3-1-2-12-4-6-14(7-5-12)19(29)24-16(21(31)32)10-11-17(27)28/h4-7,13,16H,1-3,8-11H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)
InChIKeyWSOFBZAUJLUORC-UHFFFAOYSA-N
MW442.47 g/mol
LogP1.45
Rot. Bonds10

About 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid

2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid (PubChem CID 135576258) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
PubChem CID135576258
Molecular FormulaC22H26N4O6
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)C(CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC2
InChIInChI=1S/C22H26N4O6/c23-22-25-15-9-8-13(18(15)20(30)26-22)3-1-2-12-4-6-14(7-5-12)19(29)24-16(21(31)32)10-11-17(27)28/h4-7,13,16H,1-3,8-11H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)
InChIKeyWSOFBZAUJLUORC-UHFFFAOYSA-N
XLogP1.45
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

Lometrexol
CID 135413518
Ddathf
CID 135436405
N-({4-[(1s)-4-(2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl)-1-(Methylsulfanyl)butyl]phenyl}carbonyl)-L-Glutamic Acid
CID 135566721
N-({4-[(1r)-4-(2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl)-1-(Methylsulfanyl)butyl]phenyl}carbonyl)-L-Glutamic Acid
CID 135566722
Dideazaacyclotetrahydrofolic Acid
CID 135884475
10-trifluoroacetyl-DDACTHF
CID 135929093
2-{4-[2-(2-Amino-4-oxo-4,6,7,8-tetrahydro-3H-pyrimido[5,4-b][1,4]thiazin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid
CID 136035748
(2S)-2-[[4-[(3R)-6-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]benzoyl]amino]pentanedioic acid
CID 135566202
(4S)-4-[[4-[4-(2-amino-4-oxo-3,4a-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]benzoyl]amino]-5,5-dihydroxypentanoic acid
CID 137159562
2-[[4-[2-(2-Amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 135576257
2-[[4-[2-(2-amino-5-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 136044127
2-[[4-[2-(2-amino-5-methyl-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
CID 136044129

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid (CID 135576258) is 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)C(CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC2.
What is the InChIKey of 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
The InChIKey is WSOFBZAUJLUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c23-22-25-15-9-8-13(18(15)20(30)26-22)3-1-2-12-4-6-14(7-5-12)19(29)24-16(21(31)32)10-11-17(27)28/h4-7,13,16H,1-3,8-11H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30).
What are the key properties of 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid?
2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid has a molecular weight of 442.47 g/mol, XLogP of 1.45, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)propyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135576258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).