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

C28H33N5O7 — CID 70050280

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

ethyl 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 70050280) has the molecular formula C28H33N5O7 and a molecular weight of 551.60 g/mol. Its IUPAC name is ethyl 3-[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 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• PubChem CID: 70050280
• Molecular Formula: C28H33N5O7
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.24
• IUPAC Name: ethyl 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OCc4ccccc4)cc3)C(=O)O2)CC1=O
• InChI: InChI=1S/C28H33N5O7/c1-2-38-25(35)12-13-32-15-14-31(18-24(32)34)16-23-17-33(28(37)40-23)22-10-8-21(9-11-22)26(29)30-27(36)39-19-20-6-4-3-5-7-20/h3-11,23H,2,12-19H2,1H3,(H2,29,30,36)
• InChIKey: NBWLPKGANLDAAQ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 144.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[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 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 70050280) is ethyl 3-[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 3-[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 3-[2-oxo-4-[[2-oxo-3-[4-(N'-phenylmethoxycarbonylcarbamimidoyl)phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OCc4ccccc4)cc3)C(=O)O2)CC1=O.

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

The InChIKey is NBWLPKGANLDAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O7/c1-2-38-25(35)12-13-32-15-14-31(18-24(32)34)16-23-17-33(28(37)40-23)22-10-8-21(9-11-22)26(29)30-27(36)39-19-20-6-4-3-5-7-20/h3-11,23H,2,12-19H2,1H3,(H2,29,30,36).

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

ethyl 3-[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 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[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 70050280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).