diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

C30H36ClN5O7 — CID 151004291

About diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (PubChem CID 151004291) has the molecular formula C30H36ClN5O7 and a molecular weight of 614.10 g/mol. Its IUPAC name is diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.

Molecular Properties

• Compound Name: diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
• PubChem CID: 151004291
• Molecular Formula: C30H36ClN5O7
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.23
• IUPAC Name: diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
• SMILES: [H]/N=C(/c1ccc(N2CC(CN3CCN(C(CC(=O)OCC)C(=O)OCC)CC3)OC2=O)cc1)N(Cl)C(=O)c1ccccc1
• InChI: InChI=1S/C30H36ClN5O7/c1-3-41-26(37)18-25(29(39)42-4-2)34-16-14-33(15-17-34)19-24-20-35(30(40)43-24)23-12-10-21(11-13-23)27(32)36(31)28(38)22-8-6-5-7-9-22/h5-13,24-25,32H,3-4,14-20H2,1-2H3/b32-27-
• InChIKey: LUTLZXGBWHKGMR-MXNGAVTRSA-N
• XLogP: 3.14
• TPSA: 132.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The IUPAC name of diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (CID 151004291) is diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.

What is the SMILES notation for diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The canonical SMILES for diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is [H]/N=C(/c1ccc(N2CC(CN3CCN(C(CC(=O)OCC)C(=O)OCC)CC3)OC2=O)cc1)N(Cl)C(=O)c1ccccc1.

What is the InChIKey of diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The InChIKey is LUTLZXGBWHKGMR-MXNGAVTRSA-N. The full InChI is InChI=1S/C30H36ClN5O7/c1-3-41-26(37)18-25(29(39)42-4-2)34-16-14-33(15-17-34)19-24-20-35(30(40)43-24)23-12-10-21(11-13-23)27(32)36(31)28(38)22-8-6-5-7-9-22/h5-13,24-25,32H,3-4,14-20H2,1-2H3/b32-27-.

What are the key properties of diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate has a molecular weight of 614.10 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[4-[[3-[4-(N-benzoyl-N-chlorocarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is sourced from PubChem (CID 151004291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).