5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide

C29H38N4O4 — CID 42840859

About 5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide

5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide (PubChem CID 42840859) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide
• PubChem CID: 42840859
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: 5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide
• SMILES: Cc1cccc(CN2C(=O)OC(c3ccc(NC(=O)CC(C)C)cc3)C2C(=O)NCCN2CCCC2)c1
• InChI: InChI=1S/C29H38N4O4/c1-20(2)17-25(34)31-24-11-9-23(10-12-24)27-26(28(35)30-13-16-32-14-4-5-15-32)33(29(36)37-27)19-22-8-6-7-21(3)18-22/h6-12,18,20,26-27H,4-5,13-17,19H2,1-3H3,(H,30,35)(H,31,34)
• InChIKey: WQSZFEMLHFZECC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide (CID 42840859) is 5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for 5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide is Cc1cccc(CN2C(=O)OC(c3ccc(NC(=O)CC(C)C)cc3)C2C(=O)NCCN2CCCC2)c1.

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

The InChIKey is WQSZFEMLHFZECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-20(2)17-25(34)31-24-11-9-23(10-12-24)27-26(28(35)30-13-16-32-14-4-5-15-32)33(29(36)37-27)19-22-8-6-7-21(3)18-22/h6-12,18,20,26-27H,4-5,13-17,19H2,1-3H3,(H,30,35)(H,31,34).

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

5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-methylbutanoylamino)phenyl]-3-[(3-methylphenyl)methyl]-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 42840859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).