(4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide

C33H30FN3O4 — CID 98422904

About (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide

(4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide (PubChem CID 98422904) has the molecular formula C33H30FN3O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
• PubChem CID: 98422904
• Molecular Formula: C33H30FN3O4
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.22
• IUPAC Name: (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide
• SMILES: C[C@H](NC(=O)[C@H]1[C@H](c2ccc(NC(=O)Cc3ccccc3)cc2)OC(=O)N1Cc1ccc(F)cc1)c1ccccc1
• InChI: InChI=1S/C33H30FN3O4/c1-22(25-10-6-3-7-11-25)35-32(39)30-31(41-33(40)37(30)21-24-12-16-27(34)17-13-24)26-14-18-28(19-15-26)36-29(38)20-23-8-4-2-5-9-23/h2-19,22,30-31H,20-21H2,1H3,(H,35,39)(H,36,38)/t22-,30+,31-/m0/s1
• InChIKey: QYKZBKUCXBPKLK-VHCCWIOHSA-N
• XLogP: 5.95
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide?

The IUPAC name of (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide (CID 98422904) is (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide.

What is the SMILES notation for (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide?

The canonical SMILES for (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide is C[C@H](NC(=O)[C@H]1[C@H](c2ccc(NC(=O)Cc3ccccc3)cc2)OC(=O)N1Cc1ccc(F)cc1)c1ccccc1.

What is the InChIKey of (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide?

The InChIKey is QYKZBKUCXBPKLK-VHCCWIOHSA-N. The full InChI is InChI=1S/C33H30FN3O4/c1-22(25-10-6-3-7-11-25)35-32(39)30-31(41-33(40)37(30)21-24-12-16-27(34)17-13-24)26-14-18-28(19-15-26)36-29(38)20-23-8-4-2-5-9-23/h2-19,22,30-31H,20-21H2,1H3,(H,35,39)(H,36,38)/t22-,30+,31-/m0/s1.

What are the key properties of (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide?

(4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide has a molecular weight of 551.62 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-[4-[(2-phenylacetyl)amino]phenyl]-N-[(1S)-1-phenylethyl]-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 98422904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).