3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide

C29H31N3O4 — CID 42840873

About 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide

3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide (PubChem CID 42840873) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
• PubChem CID: 42840873
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide
• SMILES: CCC(=O)Nc1ccc(C2OC(=O)N(Cc3cccc(C)c3)C2C(=O)NC(C)c2ccccc2)cc1
• InChI: InChI=1S/C29H31N3O4/c1-4-25(33)31-24-15-13-23(14-16-24)27-26(28(34)30-20(3)22-11-6-5-7-12-22)32(29(35)36-27)18-21-10-8-9-19(2)17-21/h5-17,20,26-27H,4,18H2,1-3H3,(H,30,34)(H,31,33)
• InChIKey: KMFZKBYYQYYEOD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The IUPAC name of 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide (CID 42840873) is 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide is CCC(=O)Nc1ccc(C2OC(=O)N(Cc3cccc(C)c3)C2C(=O)NC(C)c2ccccc2)cc1.

What is the InChIKey of 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

The InChIKey is KMFZKBYYQYYEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-4-25(33)31-24-15-13-23(14-16-24)27-26(28(34)30-20(3)22-11-6-5-7-12-22)32(29(35)36-27)18-21-10-8-9-19(2)17-21/h5-17,20,26-27H,4,18H2,1-3H3,(H,30,34)(H,31,33).

What are the key properties of 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide?

3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methylphenyl)methyl]-2-oxo-N-(1-phenylethyl)-5-[4-(propanoylamino)phenyl]-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 42840873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).