4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid

C22H41N5O4 — CID 19071110

IUPAC4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILESCC(C)N1CCN(CCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C22H41N5O4/c1-19(2)26-15-13-24(14-16-26)7-4-8-27-18-20(31-22(27)30)17-25-11-9-23(10-12-25)6-3-5-21(28)29/h19-20H,3-18H2,1-2H3,(H,28,29)
InChIKeyJXRBXLWBLSBBHS-UHFFFAOYSA-N
MW439.60 g/mol
LogP0.71
Rot. Bonds11

About 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid

4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 19071110) has the molecular formula C22H41N5O4 and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID19071110
Molecular FormulaC22H41N5O4
Molecular Weight439.60 g/mol
Exact Mass439.32
IUPAC Name4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILESCC(C)N1CCN(CCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C22H41N5O4/c1-19(2)26-15-13-24(14-16-26)7-4-8-27-18-20(31-22(27)30)17-25-11-9-23(10-12-25)6-3-5-21(28)29/h19-20H,3-18H2,1-2H3,(H,28,29)
InChIKeyJXRBXLWBLSBBHS-UHFFFAOYSA-N
XLogP0.71
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 19071110) is 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is CC(C)N1CCN(CCCN2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is JXRBXLWBLSBBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O4/c1-19(2)26-15-13-24(14-16-26)7-4-8-27-18-20(31-22(27)30)17-25-11-9-23(10-12-25)6-3-5-21(28)29/h19-20H,3-18H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 439.60 g/mol, XLogP of 0.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19071110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).