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

C18H32N6O4 — CID 19071094

IUPAC4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILES[H]/N=C(\N)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C18H32N6O4/c19-17(20)23-6-3-14(4-7-23)24-13-15(28-18(24)27)12-22-10-8-21(9-11-22)5-1-2-16(25)26/h14-15H,1-13H2,(H3,19,20)(H,25,26)
InChIKeyVMNZBBKZXPSJLD-UHFFFAOYSA-N
MW396.49 g/mol
LogP-0.35
Rot. Bonds7

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

4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (PubChem CID 19071094) has the molecular formula C18H32N6O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
PubChem CID19071094
Molecular FormulaC18H32N6O4
Molecular Weight396.49 g/mol
Exact Mass396.25
IUPAC Name4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
SMILES[H]/N=C(\N)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C18H32N6O4/c19-17(20)23-6-3-14(4-7-23)24-13-15(28-18(24)27)12-22-10-8-21(9-11-22)5-1-2-16(25)26/h14-15H,1-13H2,(H3,19,20)(H,25,26)
InChIKeyVMNZBBKZXPSJLD-UHFFFAOYSA-N
XLogP-0.35
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[3-(1-Carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071011
3-[4-[[3-[3-(4-Carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071025
3-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071050
4-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071058
4-[4-[[3-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071066
Methyl 4-[4-[[3-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071079
4-[4-[[3-(1-Methylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071084
Methyl 4-[4-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071086
4-[4-[[3-[3-(1-Carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071088
Methyl 4-[4-[[3-[3-(4-carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071092
4-[4-[[3-[4-(4-Carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071102
4-[4-[[2-Oxo-3-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071113

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid (CID 19071094) is 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is [H]/N=C(\N)N1CCC(N2CC(CN3CCN(CCCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
The InChIKey is VMNZBBKZXPSJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O4/c19-17(20)23-6-3-14(4-7-23)24-13-15(28-18(24)27)12-22-10-8-21(9-11-22)5-1-2-16(25)26/h14-15H,1-13H2,(H3,19,20)(H,25,26).
What are the key properties of 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid?
4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid has a molecular weight of 396.49 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 19071094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).