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

C28H27F2N3O4 — CID 99768539

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

(4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 99768539) has the molecular formula C28H27F2N3O4 and a molecular weight of 507.54 g/mol. Its IUPAC name is (4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 99768539
• Molecular Formula: C28H27F2N3O4
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: (4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: CC[C@H](C)NC(=O)[C@@H]1[C@@H](c2ccc(NC(=O)c3ccc(F)cc3)cc2)OC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H27F2N3O4/c1-3-17(2)31-27(35)24-25(37-28(36)33(24)16-18-4-10-21(29)11-5-18)19-8-14-23(15-9-19)32-26(34)20-6-12-22(30)13-7-20/h4-15,17,24-25H,3,16H2,1-2H3,(H,31,35)(H,32,34)/t17-,24-,25+/m0/s1
• InChIKey: PIZBIRKDCVPIQJ-WGXRPPGPSA-N
• XLogP: 5.19
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 99768539) is (4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is CC[C@H](C)NC(=O)[C@@H]1[C@@H](c2ccc(NC(=O)c3ccc(F)cc3)cc2)OC(=O)N1Cc1ccc(F)cc1.

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

The InChIKey is PIZBIRKDCVPIQJ-WGXRPPGPSA-N. The full InChI is InChI=1S/C28H27F2N3O4/c1-3-17(2)31-27(35)24-25(37-28(36)33(24)16-18-4-10-21(29)11-5-18)19-8-14-23(15-9-19)32-26(34)20-6-12-22(30)13-7-20/h4-15,17,24-25H,3,16H2,1-2H3,(H,31,35)(H,32,34)/t17-,24-,25+/m0/s1.

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

(4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-N-[(2S)-butan-2-yl]-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(4-fluorophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 99768539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).