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

C21H39N5O4 — CID 19071061

IUPAC3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)N1CCN(CCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C21H39N5O4/c1-18(2)25-14-12-22(13-15-25)5-3-6-26-17-19(30-21(26)29)16-24-10-8-23(9-11-24)7-4-20(27)28/h18-19H,3-17H2,1-2H3,(H,27,28)
InChIKeyMIZKAHADBSKQFD-UHFFFAOYSA-N
MW425.57 g/mol
LogP0.32
Rot. Bonds10

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

3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 19071061) has the molecular formula C21H39N5O4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID19071061
Molecular FormulaC21H39N5O4
Molecular Weight425.57 g/mol
Exact Mass425.30
IUPAC Name3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCC(C)N1CCN(CCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C21H39N5O4/c1-18(2)25-14-12-22(13-15-25)5-3-6-26-17-19(30-21(26)29)16-24-10-8-23(9-11-24)7-4-20(27)28/h18-19H,3-17H2,1-2H3,(H,27,28)
InChIKeyMIZKAHADBSKQFD-UHFFFAOYSA-N
XLogP0.32
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 19071061) is 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is CC(C)N1CCN(CCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is MIZKAHADBSKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-18(2)25-14-12-22(13-15-25)5-3-6-26-17-19(30-21(26)29)16-24-10-8-23(9-11-24)7-4-20(27)28/h18-19H,3-17H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 425.57 g/mol, XLogP of 0.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-oxo-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19071061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).