3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid

C23H38N4O4 — CID 163806398

IUPAC3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid
SMILESCCCn1c(N)c(NC(C)C23CCCC(CCC(=O)O)(CC2)C3)c(=O)n(CCC)c1=O
InChIInChI=1S/C23H38N4O4/c1-4-13-26-19(24)18(20(30)27(14-5-2)21(26)31)25-16(3)23-9-6-8-22(15-23,11-12-23)10-7-17(28)29/h16,25H,4-15,24H2,1-3H3,(H,28,29)
InChIKeyNJKHEEXFFHDNBR-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.42
Rot. Bonds10

About 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid

3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid (PubChem CID 163806398) has the molecular formula C23H38N4O4 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid
PubChem CID163806398
Molecular FormulaC23H38N4O4
Molecular Weight434.58 g/mol
Exact Mass434.29
IUPAC Name3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid
SMILESCCCn1c(N)c(NC(C)C23CCCC(CCC(=O)O)(CC2)C3)c(=O)n(CCC)c1=O
InChIInChI=1S/C23H38N4O4/c1-4-13-26-19(24)18(20(30)27(14-5-2)21(26)31)25-16(3)23-9-6-8-22(15-23,11-12-23)10-7-17(28)29/h16,25H,4-15,24H2,1-3H3,(H,28,29)
InChIKeyNJKHEEXFFHDNBR-UHFFFAOYSA-N
XLogP3.42
TPSA119.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid?
The IUPAC name of 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid (CID 163806398) is 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid.
What is the SMILES notation for 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid?
The canonical SMILES for 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid is CCCn1c(N)c(NC(C)C23CCCC(CCC(=O)O)(CC2)C3)c(=O)n(CCC)c1=O.
What is the InChIKey of 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid?
The InChIKey is NJKHEEXFFHDNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4/c1-4-13-26-19(24)18(20(30)27(14-5-2)21(26)31)25-16(3)23-9-6-8-22(15-23,11-12-23)10-7-17(28)29/h16,25H,4-15,24H2,1-3H3,(H,28,29).
What are the key properties of 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid?
3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid has a molecular weight of 434.58 g/mol, XLogP of 3.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)amino]ethyl]-1-bicyclo[3.2.1]octanyl]propanoic acid is sourced from PubChem (CID 163806398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).