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

C21H38N6O4 — CID 19071120

IUPAC3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)N1CCC(CCCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C21H38N6O4/c22-20(23)26-9-4-17(5-10-26)3-1-2-7-27-16-18(31-21(27)30)15-25-13-11-24(12-14-25)8-6-19(28)29/h17-18H,1-16H2,(H3,22,23)(H,28,29)
InChIKeyNXSLVUOMVPEEEO-UHFFFAOYSA-N
MW438.57 g/mol
LogP0.68
Rot. Bonds10

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

3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 19071120) has the molecular formula C21H38N6O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID19071120
Molecular FormulaC21H38N6O4
Molecular Weight438.57 g/mol
Exact Mass438.30
IUPAC Name3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)N1CCC(CCCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C21H38N6O4/c22-20(23)26-9-4-17(5-10-26)3-1-2-7-27-16-18(31-21(27)30)15-25-13-11-24(12-14-25)8-6-19(28)29/h17-18H,1-16H2,(H3,22,23)(H,28,29)
InChIKeyNXSLVUOMVPEEEO-UHFFFAOYSA-N
XLogP0.68
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(1-Tert-butylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071026
2-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071028
3-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071050
Methyl 2-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 19071056
4-[4-[[3-[2-(1-Carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071058
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-[3-(1-Carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoic acid
CID 19071088
2-[4-[[3-[4-(1-Carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071105
3-[4-[[3-[3-(1-Carbamimidoylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071108
Methyl 4-[4-[[3-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanoate
CID 19071114

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 19071120) is 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is [H]/N=C(\N)N1CCC(CCCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is NXSLVUOMVPEEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O4/c22-20(23)26-9-4-17(5-10-26)3-1-2-7-27-16-18(31-21(27)30)15-25-13-11-24(12-14-25)8-6-19(28)29/h17-18H,1-16H2,(H3,22,23)(H,28,29).
What are the key properties of 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 438.57 g/mol, XLogP of 0.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19071120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).