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

C25H31N3O4 — CID 93202400

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

(4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 93202400) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93202400
• Molecular Formula: C25H31N3O4
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.23
• IUPAC Name: (4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CCNC(=O)[C@@H]1[C@H](c2cccc(NC(=O)CC(C)C)c2)OC(=O)N1Cc1ccc(C)cc1
• InChI: InChI=1S/C25H31N3O4/c1-5-26-24(30)22-23(19-7-6-8-20(14-19)27-21(29)13-16(2)3)32-25(31)28(22)15-18-11-9-17(4)10-12-18/h6-12,14,16,22-23H,5,13,15H2,1-4H3,(H,26,30)(H,27,29)/t22-,23-/m0/s1
• InChIKey: OFARDTNOTQRVFA-GOTSBHOMSA-N
• XLogP: 4.18
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 93202400) is (4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is CCNC(=O)[C@@H]1[C@H](c2cccc(NC(=O)CC(C)C)c2)OC(=O)N1Cc1ccc(C)cc1.

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

The InChIKey is OFARDTNOTQRVFA-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-5-26-24(30)22-23(19-7-6-8-20(14-19)27-21(29)13-16(2)3)32-25(31)28(22)15-18-11-9-17(4)10-12-18/h6-12,14,16,22-23H,5,13,15H2,1-4H3,(H,26,30)(H,27,29)/t22-,23-/m0/s1.

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

(4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N-ethyl-5-[3-(3-methylbutanoylamino)phenyl]-3-[(4-methylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93202400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).