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

C28H33N5O7 — CID 173250491

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

ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 173250491) has the molecular formula C28H33N5O7 and a molecular weight of 551.60 g/mol. Its IUPAC name is ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• PubChem CID: 173250491
• Molecular Formula: C28H33N5O7
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.24
• IUPAC Name: ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• SMILES: [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)C(=O)C3)OC2=O)cc1
• InChI: InChI=1S/C28H33N5O7/c1-3-38-26(35)19(2)32-14-13-31(17-24(32)34)15-23-16-33(28(37)40-23)22-11-9-21(10-12-22)25(29)30-27(36)39-18-20-7-5-4-6-8-20/h4-12,19,23H,3,13-18H2,1-2H3,(H2,29,30,36)
• InChIKey: TZGNGYRGAHPFSP-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 141.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	2.36
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 173250491) is ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

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

The canonical SMILES for ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)C(=O)C3)OC2=O)cc1.

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

The InChIKey is TZGNGYRGAHPFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7/c1-3-38-26(35)19(2)32-14-13-31(17-24(32)34)15-23-16-33(28(37)40-23)22-11-9-21(10-12-22)25(29)30-27(36)39-18-20-7-5-4-6-8-20/h4-12,19,23H,3,13-18H2,1-2H3,(H2,29,30,36).

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

ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 551.60 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-oxo-4-[[2-oxo-3-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 173250491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).