(2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

C26H34N2O8S — CID 118050937

About (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

(2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (PubChem CID 118050937) has the molecular formula C26H34N2O8S and a molecular weight of 534.63 g/mol. Its IUPAC name is (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.

Molecular Properties

• Compound Name: (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
• PubChem CID: 118050937
• Molecular Formula: C26H34N2O8S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.20
• IUPAC Name: (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
• SMILES: CC1(O)CC(C#Cc2ccc(N3CC(C[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)OC3=O)cc2)C1
• InChI: InChI=1S/C26H34N2O8S/c1-25(31)14-19(15-25)8-7-18-9-11-20(12-10-18)28-17-21(35-24(28)30)16-26(2,37(3,32)33)23(29)27-36-22-6-4-5-13-34-22/h9-12,19,21-22,31H,4-6,13-17H2,1-3H3,(H,27,29)/t19?,21?,22?,25?,26-/m1/s1
• InChIKey: KFGYHYQNGDMKPO-JDFGXCSBSA-N
• XLogP: 2.29
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The IUPAC name of (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (CID 118050937) is (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.

What is the SMILES notation for (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The canonical SMILES for (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is CC1(O)CC(C#Cc2ccc(N3CC(C[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)OC3=O)cc2)C1.

What is the InChIKey of (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

The InChIKey is KFGYHYQNGDMKPO-JDFGXCSBSA-N. The full InChI is InChI=1S/C26H34N2O8S/c1-25(31)14-19(15-25)8-7-18-9-11-20(12-10-18)28-17-21(35-24(28)30)16-26(2,37(3,32)33)23(29)27-36-22-6-4-5-13-34-22/h9-12,19,21-22,31H,4-6,13-17H2,1-3H3,(H,27,29)/t19?,21?,22?,25?,26-/m1/s1.

What are the key properties of (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?

(2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide has a molecular weight of 534.63 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is sourced from PubChem (CID 118050937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).