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

C32H28FN3O5 — CID 98425603

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

(4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (PubChem CID 98425603) has the molecular formula C32H28FN3O5 and a molecular weight of 553.59 g/mol. Its IUPAC name is (4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• PubChem CID: 98425603
• Molecular Formula: C32H28FN3O5
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.20
• IUPAC Name: (4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
• SMILES: COc1cccc(CN2C(=O)O[C@H](c3ccc(NC(=O)c4ccc(F)cc4)cc3)[C@H]2C(=O)NCc2ccccc2)c1
• InChI: InChI=1S/C32H28FN3O5/c1-40-27-9-5-8-22(18-27)20-36-28(31(38)34-19-21-6-3-2-4-7-21)29(41-32(36)39)23-12-16-26(17-13-23)35-30(37)24-10-14-25(33)15-11-24/h2-18,28-29H,19-20H2,1H3,(H,34,38)(H,35,37)/t28-,29+/m0/s1
• InChIKey: NDWQKOCRYJDYGE-URLMMPGGSA-N
• XLogP: 5.47
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide (CID 98425603) is (4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide.

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

The canonical SMILES for (4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is COc1cccc(CN2C(=O)O[C@H](c3ccc(NC(=O)c4ccc(F)cc4)cc3)[C@H]2C(=O)NCc2ccccc2)c1.

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

The InChIKey is NDWQKOCRYJDYGE-URLMMPGGSA-N. The full InChI is InChI=1S/C32H28FN3O5/c1-40-27-9-5-8-22(18-27)20-36-28(31(38)34-19-21-6-3-2-4-7-21)29(41-32(36)39)23-12-16-26(17-13-23)35-30(37)24-10-14-25(33)15-11-24/h2-18,28-29H,19-20H2,1H3,(H,34,38)(H,35,37)/t28-,29+/m0/s1.

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

(4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-N-benzyl-5-[4-[(4-fluorobenzoyl)amino]phenyl]-3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide is sourced from PubChem (CID 98425603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).