(4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

C26H26N2O3S — CID 20694323

About (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 20694323) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
• PubChem CID: 20694323
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccsc1
• InChI: InChI=1S/C26H26N2O3S/c29-25(28-22(17-31-26(28)30)13-19-7-3-1-4-8-19)24-16-27(14-20-9-5-2-6-10-20)15-23(24)21-11-12-32-18-21/h1-12,18,22-24H,13-17H2/t22-,23+,24-/m0/s1
• InChIKey: SIWSHOWQBZPBMY-VXNXHJTFSA-N
• XLogP: 4.55
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one (CID 20694323) is (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccsc1.

What is the InChIKey of (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?

The InChIKey is SIWSHOWQBZPBMY-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H26N2O3S/c29-25(28-22(17-31-26(28)30)13-19-7-3-1-4-8-19)24-16-27(14-20-9-5-2-6-10-20)15-23(24)21-11-12-32-18-21/h1-12,18,22-24H,13-17H2/t22-,23+,24-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 446.57 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(3R,4S)-1-benzyl-4-thiophen-3-ylpyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 20694323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).