(4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

C33H40F2N2O5 — CID 148565587

About (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 148565587) has the molecular formula C33H40F2N2O5 and a molecular weight of 582.69 g/mol. Its IUPAC name is (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 148565587
• Molecular Formula: C33H40F2N2O5
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.29
• IUPAC Name: (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: CCCCNc1ccc(-c2cc(CCC(O)O)ccc2OC)c(CN2C(=O)O[C@H](c3cccc(C(C)(F)F)c3)[C@@H]2C)c1
• InChI: InChI=1S/C33H40F2N2O5/c1-5-6-16-36-26-12-13-27(28-17-22(11-15-30(38)39)10-14-29(28)41-4)24(19-26)20-37-21(2)31(42-32(37)40)23-8-7-9-25(18-23)33(3,34)35/h7-10,12-14,17-19,21,30-31,36,38-39H,5-6,11,15-16,20H2,1-4H3/t21-,31-/m0/s1
• InChIKey: MVVYAMORDDFZAO-BGOLNKOXSA-N
• XLogP: 7.01
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one (CID 148565587) is (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is CCCCNc1ccc(-c2cc(CCC(O)O)ccc2OC)c(CN2C(=O)O[C@H](c3cccc(C(C)(F)F)c3)[C@@H]2C)c1.

What is the InChIKey of (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is MVVYAMORDDFZAO-BGOLNKOXSA-N. The full InChI is InChI=1S/C33H40F2N2O5/c1-5-6-16-36-26-12-13-27(28-17-22(11-15-30(38)39)10-14-29(28)41-4)24(19-26)20-37-21(2)31(42-32(37)40)23-8-7-9-25(18-23)33(3,34)35/h7-10,12-14,17-19,21,30-31,36,38-39H,5-6,11,15-16,20H2,1-4H3/t21-,31-/m0/s1.

What are the key properties of (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 582.69 g/mol, XLogP of 7.01, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[5-(butylamino)-2-[5-(3,3-dihydroxypropyl)-2-methoxyphenyl]phenyl]methyl]-5-[3-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 148565587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).