methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C23H32N6O7 — CID 173218459

About methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 173218459) has the molecular formula C23H32N6O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
• PubChem CID: 173218459
• Molecular Formula: C23H32N6O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.23
• IUPAC Name: methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
• SMILES: [H]/N=C(\NC(=O)N(C)C(=O)OCC)c1ccc(N2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)cc1
• InChI: InChI=1S/C23H32N6O7/c1-4-35-22(32)26(2)21(31)25-20(24)16-5-7-17(8-6-16)29-14-18(36-23(29)33)13-27-9-11-28(12-10-27)15-19(30)34-3/h5-8,18H,4,9-15H2,1-3H3,(H2,24,25,31)
• InChIKey: DANIHBDJSOSMAJ-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The IUPAC name of methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 173218459) is methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

What is the SMILES notation for methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The canonical SMILES for methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is [H]/N=C(\NC(=O)N(C)C(=O)OCC)c1ccc(N2CC(CN3CCN(CC(=O)OC)CC3)OC2=O)cc1.

What is the InChIKey of methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The InChIKey is DANIHBDJSOSMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O7/c1-4-35-22(32)26(2)21(31)25-20(24)16-5-7-17(8-6-16)29-14-18(36-23(29)33)13-27-9-11-28(12-10-27)15-19(30)34-3/h5-8,18H,4,9-15H2,1-3H3,(H2,24,25,31).

What are the key properties of methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 504.54 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-[4-[N-[ethoxycarbonyl(methyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 173218459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).