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

C20H36N6O4 — CID 19071105

IUPAC2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)N1CCC(CCCCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C20H36N6O4/c21-19(22)25-7-4-16(5-8-25)3-1-2-6-26-14-17(30-20(26)29)13-23-9-11-24(12-10-23)15-18(27)28/h16-17H,1-15H2,(H3,21,22)(H,27,28)
InChIKeyGXMAJLAISBOHNX-UHFFFAOYSA-N
MW424.55 g/mol
LogP0.29
Rot. Bonds9

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

2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 19071105) has the molecular formula C20H36N6O4 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID19071105
Molecular FormulaC20H36N6O4
Molecular Weight424.55 g/mol
Exact Mass424.28
IUPAC Name2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)N1CCC(CCCCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C20H36N6O4/c21-19(22)25-7-4-16(5-8-25)3-1-2-6-26-14-17(30-20(26)29)13-23-9-11-24(12-10-23)15-18(27)28/h16-17H,1-15H2,(H3,21,22)(H,27,28)
InChIKeyGXMAJLAISBOHNX-UHFFFAOYSA-N
XLogP0.29
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 50.29
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

2-[4-[[3-[3-(1-Methylpiperidin-4-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071024
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
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
2-[4-[[3-[3-(4-Carbamimidoylpiperazin-1-yl)propyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071118
3-[4-[[3-[4-(1-Carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 19071120
2-[4-[[3-[2-(4-Carbamimidoylpiperazin-1-yl)ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 19071137

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid (CID 19071105) is 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(\N)N1CCC(CCCCN2CC(CN3CCN(CC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is GXMAJLAISBOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O4/c21-19(22)25-7-4-16(5-8-25)3-1-2-6-26-14-17(30-20(26)29)13-23-9-11-24(12-10-23)15-18(27)28/h16-17H,1-15H2,(H3,21,22)(H,27,28).
What are the key properties of 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 424.55 g/mol, XLogP of 0.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-(1-carbamimidoylpiperidin-4-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 19071105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).