(5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide

C28H27ClN2O6 — CID 71549841

About (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide

(5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide (PubChem CID 71549841) has the molecular formula C28H27ClN2O6 and a molecular weight of 522.99 g/mol. Its IUPAC name is (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide.

Molecular Properties

• Compound Name: (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide
• PubChem CID: 71549841
• Molecular Formula: C28H27ClN2O6
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.16
• IUPAC Name: (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide
• SMILES: COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccc(Cl)cc3)C2=O)cc(OC)c1
• InChI: InChI=1S/C28H27ClN2O6/c1-18(21-9-11-22(29)12-10-21)31-26(33)28(37-27(31)34,16-19-7-5-4-6-8-19)25(32)30-17-20-13-23(35-2)15-24(14-20)36-3/h4-15,18H,16-17H2,1-3H3,(H,30,32)/t18-,28-/m1/s1
• InChIKey: QTCVNLMDEMNROL-KWMCUTETSA-N
• XLogP: 4.69
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide?

The IUPAC name of (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide (CID 71549841) is (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide.

What is the SMILES notation for (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide?

The canonical SMILES for (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide is COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccc(Cl)cc3)C2=O)cc(OC)c1.

What is the InChIKey of (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide?

The InChIKey is QTCVNLMDEMNROL-KWMCUTETSA-N. The full InChI is InChI=1S/C28H27ClN2O6/c1-18(21-9-11-22(29)12-10-21)31-26(33)28(37-27(31)34,16-19-7-5-4-6-8-19)25(32)30-17-20-13-23(35-2)15-24(14-20)36-3/h4-15,18H,16-17H2,1-3H3,(H,30,32)/t18-,28-/m1/s1.

What are the key properties of (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide?

(5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-benzyl-3-[(1R)-1-(4-chlorophenyl)ethyl]-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 71549841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).