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

C29H30FN3O5 — CID 93200872

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

(4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 93200872) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is (4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 93200872
• Molecular Formula: C29H30FN3O5
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.22
• IUPAC Name: (4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: COc1ccc(C(=O)Nc2ccc([C@H]3OC(=O)N(Cc4ccc(F)cc4)[C@@H]3C(=O)NCC(C)C)cc2)cc1
• InChI: InChI=1S/C29H30FN3O5/c1-18(2)16-31-28(35)25-26(38-29(36)33(25)17-19-4-10-22(30)11-5-19)20-6-12-23(13-7-20)32-27(34)21-8-14-24(37-3)15-9-21/h4-15,18,25-26H,16-17H2,1-3H3,(H,31,35)(H,32,34)/t25-,26+/m0/s1
• InChIKey: SHPJIFXRFHETLJ-IZZNHLLZSA-N
• XLogP: 4.92
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide (CID 93200872) is (4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide is COc1ccc(C(=O)Nc2ccc([C@H]3OC(=O)N(Cc4ccc(F)cc4)[C@@H]3C(=O)NCC(C)C)cc2)cc1.

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

The InChIKey is SHPJIFXRFHETLJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-18(2)16-31-28(35)25-26(38-29(36)33(25)17-19-4-10-22(30)11-5-19)20-6-12-23(13-7-20)32-27(34)21-8-14-24(37-3)15-9-21/h4-15,18,25-26H,16-17H2,1-3H3,(H,31,35)(H,32,34)/t25-,26+/m0/s1.

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

(4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 519.57 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[(4-fluorophenyl)methyl]-5-[4-[(4-methoxybenzoyl)amino]phenyl]-N-(2-methylpropyl)-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 93200872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).