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

C23H41N7O6 — CID 19071049

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

3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 19071049) has the molecular formula C23H41N7O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
• PubChem CID: 19071049
• Molecular Formula: C23H41N7O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.31
• IUPAC Name: 3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
• SMILES: [H]/N=C(\N)C1CN(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H41N7O6/c1-23(2,3)36-22(34)30-13-11-28(16-18(30)20(24)25)10-12-29-15-17(35-21(29)33)14-27-8-6-26(7-9-27)5-4-19(31)32/h17-18H,4-16H2,1-3H3,(H3,24,25)(H,31,32)
• InChIKey: JTPPIRUUKFKGSU-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 19071049) is 3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is [H]/N=C(\N)C1CN(CCN2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is JTPPIRUUKFKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N7O6/c1-23(2,3)36-22(34)30-13-11-28(16-18(30)20(24)25)10-12-29-15-17(35-21(29)33)14-27-8-6-26(7-9-27)5-4-19(31)32/h17-18H,4-16H2,1-3H3,(H3,24,25)(H,31,32).

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

3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 511.62 g/mol, XLogP of -0.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[2-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19071049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).