3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide

C29H31N3O4 — CID 42841116

About 3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide

3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide (PubChem CID 42841116) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide
• PubChem CID: 42841116
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide
• SMILES: CCCC(=O)Nc1cccc(C2OC(=O)N(Cc3ccccc3)C2C(=O)NC(C)c2ccccc2)c1
• InChI: InChI=1S/C29H31N3O4/c1-3-11-25(33)31-24-17-10-16-23(18-24)27-26(28(34)30-20(2)22-14-8-5-9-15-22)32(29(35)36-27)19-21-12-6-4-7-13-21/h4-10,12-18,20,26-27H,3,11,19H2,1-2H3,(H,30,34)(H,31,33)
• InChIKey: RQJWKJUQTXWFQN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide (CID 42841116) is 3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for 3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide is CCCC(=O)Nc1cccc(C2OC(=O)N(Cc3ccccc3)C2C(=O)NC(C)c2ccccc2)c1.

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

The InChIKey is RQJWKJUQTXWFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-3-11-25(33)31-24-17-10-16-23(18-24)27-26(28(34)30-20(2)22-14-8-5-9-15-22)32(29(35)36-27)19-21-12-6-4-7-13-21/h4-10,12-18,20,26-27H,3,11,19H2,1-2H3,(H,30,34)(H,31,33).

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

3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[3-(butanoylamino)phenyl]-2-oxo-N-(1-phenylethyl)-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 42841116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).