3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid

C20H27N3O8 — CID 24830720

IUPAC3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCC(C(=O)O)C2)c1=O
InChIInChI=1S/C20H27N3O8/c24-14(25)10-21-16(26)15-17(27)22(12-6-2-1-3-7-12)20(31)23(18(15)28)13-8-4-5-11(9-13)19(29)30/h11-13,27H,1-10H2,(H,21,26)(H,24,25)(H,29,30)
InChIKeyQMUMDWFGROVTKM-UHFFFAOYSA-N
MW437.45 g/mol
LogP0.85
Rot. Bonds6

About 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid

3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 24830720) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID24830720
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCC(C(=O)O)C2)c1=O
InChIInChI=1S/C20H27N3O8/c24-14(25)10-21-16(26)15-17(27)22(12-6-2-1-3-7-12)20(31)23(18(15)28)13-8-4-5-11(9-13)19(29)30/h11-13,27H,1-10H2,(H,21,26)(H,24,25)(H,29,30)
InChIKeyQMUMDWFGROVTKM-UHFFFAOYSA-N
XLogP0.85
TPSA167.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 24830720) is 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid is O=C(O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCC(C(=O)O)C2)c1=O.
What is the InChIKey of 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is QMUMDWFGROVTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O8/c24-14(25)10-21-16(26)15-17(27)22(12-6-2-1-3-7-12)20(31)23(18(15)28)13-8-4-5-11(9-13)19(29)30/h11-13,27H,1-10H2,(H,21,26)(H,24,25)(H,29,30).
What are the key properties of 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid?
3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethylcarbamoyl)-3-cyclohexyl-4-hydroxy-2,6-dioxopyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24830720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).