3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

C26H46N6O6 — CID 173250558

About 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 173250558) has the molecular formula C26H46N6O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
• PubChem CID: 173250558
• Molecular Formula: C26H46N6O6
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.35
• IUPAC Name: 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(CCCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
• InChI: InChI=1S/C26H46N6O6/c1-26(2,3)38-24(35)28-23(27)31-12-7-20(8-13-31)6-4-5-10-32-19-21(37-25(32)36)18-30-16-14-29(15-17-30)11-9-22(33)34/h20-21H,4-19H2,1-3H3,(H,33,34)(H2,27,28,35)
• InChIKey: BAQWYLABUYJRBQ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 138.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-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-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 173250558) is 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-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-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-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-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is [H]/N=C(\NC(=O)OC(C)(C)C)N1CCC(CCCCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1.

What is the InChIKey of 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?

The InChIKey is BAQWYLABUYJRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N6O6/c1-26(2,3)38-24(35)28-23(27)31-12-7-20(8-13-31)6-4-5-10-32-19-21(37-25(32)36)18-30-16-14-29(15-17-30)11-9-22(33)34/h20-21H,4-19H2,1-3H3,(H,33,34)(H2,27,28,35).

What are the key properties of 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?

3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 538.69 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[4-[1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]butyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 173250558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).