[4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

C34H38N2O7 — CID 129085695

About [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate

[4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (PubChem CID 129085695) has the molecular formula C34H38N2O7 and a molecular weight of 586.69 g/mol. Its IUPAC name is [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

Molecular Properties

• Compound Name: [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• PubChem CID: 129085695
• Molecular Formula: C34H38N2O7
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.27
• IUPAC Name: [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• SMILES: Cc1ccc(C(=O)OCc2ccc(C(CNC(=O)OC(C)(C)C)C(=O)N3C(=O)OCC3Cc3ccccc3)cc2)c(C)c1
• InChI: InChI=1S/C34H38N2O7/c1-22-11-16-28(23(2)17-22)31(38)41-20-25-12-14-26(15-13-25)29(19-35-32(39)43-34(3,4)5)30(37)36-27(21-42-33(36)40)18-24-9-7-6-8-10-24/h6-17,27,29H,18-21H2,1-5H3,(H,35,39)
• InChIKey: NSOMNFZMKOXFDK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The IUPAC name of [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate (CID 129085695) is [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate.

What is the SMILES notation for [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The canonical SMILES for [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCc2ccc(C(CNC(=O)OC(C)(C)C)C(=O)N3C(=O)OCC3Cc3ccccc3)cc2)c(C)c1.

What is the InChIKey of [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

The InChIKey is NSOMNFZMKOXFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O7/c1-22-11-16-28(23(2)17-22)31(38)41-20-25-12-14-26(15-13-25)29(19-35-32(39)43-34(3,4)5)30(37)36-27(21-42-33(36)40)18-24-9-7-6-8-10-24/h6-17,27,29H,18-21H2,1-5H3,(H,35,39).

What are the key properties of [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate?

[4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate has a molecular weight of 586.69 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 129085695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).