[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C47H54N8O11S — CID 158590221

About [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 158590221) has the molecular formula C47H54N8O11S and a molecular weight of 939.06 g/mol. Its IUPAC name is [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
• PubChem CID: 158590221
• Molecular Formula: C47H54N8O11S
• Molecular Weight: 939.06 g/mol
• Exact Mass: 938.36
• IUPAC Name: [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
• SMILES: [H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(CN3CCN(CC(=O)OCCCC)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1
• InChI: InChI=1S/C28H35N5O5.C19H19N3O6S/c1-2-3-17-37-25(34)20-32-15-13-31(14-16-32)18-24-19-33(28(36)38-24)23-11-9-21(10-12-23)26(29)30-27(35)22-7-5-4-6-8-22;1-29(25,26)27-12-16-11-22(19(24)28-16)15-9-7-13(8-10-15)17(20)21-18(23)14-5-3-2-4-6-14/h4-12,24H,2-3,13-20H2,1H3,(H2,29,30,35);2-10,16H,11-12H2,1H3,(H2,20,21,23)
• InChIKey: HUIUFZMQEZDOPC-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 241.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.06
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The IUPAC name of [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 158590221) is [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

What is the SMILES notation for [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The canonical SMILES for [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is [H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(CN3CCN(CC(=O)OCCCC)CC3)OC2=O)cc1.[H]/N=C(\NC(=O)c1ccccc1)c1ccc(N2CC(COS(C)(=O)=O)OC2=O)cc1.

What is the InChIKey of [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The InChIKey is HUIUFZMQEZDOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5.C19H19N3O6S/c1-2-3-17-37-25(34)20-32-15-13-31(14-16-32)18-24-19-33(28(36)38-24)23-11-9-21(10-12-23)26(29)30-27(35)22-7-5-4-6-8-22;1-29(25,26)27-12-16-11-22(19(24)28-16)15-9-7-13(8-10-15)17(20)21-18(23)14-5-3-2-4-6-14/h4-12,24H,2-3,13-20H2,1H3,(H2,29,30,35);2-10,16H,11-12H2,1H3,(H2,20,21,23).

What are the key properties of [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 939.06 g/mol, XLogP of 4.47, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate;butyl 2-[4-[[3-[4-(N-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 158590221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).