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

C21H24N4O6 — CID 135576257

IUPAC2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)C(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC2
InChIInChI=1S/C21H24N4O6/c22-21-24-14-8-7-12(17(14)19(29)25-21)4-1-11-2-5-13(6-3-11)18(28)23-15(20(30)31)9-10-16(26)27/h2-3,5-6,12,15H,1,4,7-10H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)
InChIKeyUHHNBPRUPMUDTH-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.06
Rot. Bonds9

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

2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid (PubChem CID 135576257) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
PubChem CID135576257
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
SMILESNc1nc2c(c(=O)[nH]1)C(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC2
InChIInChI=1S/C21H24N4O6/c22-21-24-14-8-7-12(17(14)19(29)25-21)4-1-11-2-5-13(6-3-11)18(28)23-15(20(30)31)9-10-16(26)27/h2-3,5-6,12,15H,1,4,7-10H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)
InChIKeyUHHNBPRUPMUDTH-UHFFFAOYSA-N
XLogP1.06
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid (CID 135576257) is 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)C(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC2.
What is the InChIKey of 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?
The InChIKey is UHHNBPRUPMUDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c22-21-24-14-8-7-12(17(14)19(29)25-21)4-1-11-2-5-13(6-3-11)18(28)23-15(20(30)31)9-10-16(26)27/h2-3,5-6,12,15H,1,4,7-10H2,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29).
What are the key properties of 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid?
2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid has a molecular weight of 428.45 g/mol, XLogP of 1.06, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2-amino-4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135576257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).