ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

C27H33N5O6 — CID 173218390

About ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 173218390) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• PubChem CID: 173218390
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• SMILES: [H]/N=C(\NC(=O)Oc1ccccc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)CC3)OC2=O)cc1
• InChI: InChI=1S/C27H33N5O6/c1-3-36-25(33)19(2)31-15-13-30(14-16-31)17-23-18-32(27(35)38-23)21-11-9-20(10-12-21)24(28)29-26(34)37-22-7-5-4-6-8-22/h4-12,19,23H,3,13-18H2,1-2H3,(H2,28,29,34)
• InChIKey: GOELFWHVFBVWIK-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
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 ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 173218390) is ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is [H]/N=C(\NC(=O)Oc1ccccc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)CC3)OC2=O)cc1.

What is the InChIKey of ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

The InChIKey is GOELFWHVFBVWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-3-36-25(33)19(2)31-15-13-30(14-16-31)17-23-18-32(27(35)38-23)21-11-9-20(10-12-21)24(28)29-26(34)37-22-7-5-4-6-8-22/h4-12,19,23H,3,13-18H2,1-2H3,(H2,28,29,34).

What are the key properties of ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?

ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 523.59 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-oxo-3-[4-(N-phenoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 173218390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).