ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate

C25H44N6O6 — CID 19956071

About ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate

ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate (PubChem CID 19956071) has the molecular formula C25H44N6O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
• PubChem CID: 19956071
• Molecular Formula: C25H44N6O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.33
• IUPAC Name: ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
• SMILES: [H]/N=C(\N)N1CCN(CCCCN2CC(CN3CCC(CC(=O)OCC)(C(=O)OCC)CC3)OC2=O)CC1
• InChI: InChI=1S/C25H44N6O6/c1-3-35-21(32)17-25(22(33)36-4-2)7-11-29(12-8-25)18-20-19-31(24(34)37-20)10-6-5-9-28-13-15-30(16-14-28)23(26)27/h20H,3-19H2,1-2H3,(H3,26,27)
• InChIKey: KBLCHOJCZPGDAY-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate (CID 19956071) is ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate is [H]/N=C(\N)N1CCN(CCCCN2CC(CN3CCC(CC(=O)OCC)(C(=O)OCC)CC3)OC2=O)CC1.

What is the InChIKey of ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate?

The InChIKey is KBLCHOJCZPGDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O6/c1-3-35-21(32)17-25(22(33)36-4-2)7-11-29(12-8-25)18-20-19-31(24(34)37-20)10-6-5-9-28-13-15-30(16-14-28)23(26)27/h20H,3-19H2,1-2H3,(H3,26,27).

What are the key properties of ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate?

ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 0.70, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-[4-(4-carbamimidoylpiperazin-1-yl)butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate is sourced from PubChem (CID 19956071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).