(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C39H48N2O7Si — CID 58354408

IUPAC(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCc1ccc(-c2ccc(CO[C@](C)(C(=O)N3C(=O)OC(C)(C)[C@@H]3c3ccccc3)[C@@H](O)c3cc(CO[Si](C)(C)C(C)(C)C)on3)cc2)cc1
InChIInChI=1S/C39H48N2O7Si/c1-26-15-19-28(20-16-26)29-21-17-27(18-22-29)24-45-39(7,34(42)32-23-31(48-40-32)25-46-49(8,9)37(2,3)4)35(43)41-33(30-13-11-10-12-14-30)38(5,6)47-36(41)44/h10-23,33-34,42H,24-25H2,1-9H3/t33-,34-,39-/m0/s1
InChIKeyQYYNHRSSHTWQPI-VUBYTHPOSA-N
MW684.91 g/mol
LogP8.68
Rot. Bonds11

About (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 58354408) has the molecular formula C39H48N2O7Si and a molecular weight of 684.91 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID58354408
Molecular FormulaC39H48N2O7Si
Molecular Weight684.91 g/mol
Exact Mass684.32
IUPAC Name(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCc1ccc(-c2ccc(CO[C@](C)(C(=O)N3C(=O)OC(C)(C)[C@@H]3c3ccccc3)[C@@H](O)c3cc(CO[Si](C)(C)C(C)(C)C)on3)cc2)cc1
InChIInChI=1S/C39H48N2O7Si/c1-26-15-19-28(20-16-26)29-21-17-27(18-22-29)24-45-39(7,34(42)32-23-31(48-40-32)25-46-49(8,9)37(2,3)4)35(43)41-33(30-13-11-10-12-14-30)38(5,6)47-36(41)44/h10-23,33-34,42H,24-25H2,1-9H3/t33-,34-,39-/m0/s1
InChIKeyQYYNHRSSHTWQPI-VUBYTHPOSA-N
XLogP8.68
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 58354408) is (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is Cc1ccc(-c2ccc(CO[C@](C)(C(=O)N3C(=O)OC(C)(C)[C@@H]3c3ccccc3)[C@@H](O)c3cc(CO[Si](C)(C)C(C)(C)C)on3)cc2)cc1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QYYNHRSSHTWQPI-VUBYTHPOSA-N. The full InChI is InChI=1S/C39H48N2O7Si/c1-26-15-19-28(20-16-26)29-21-17-27(18-22-29)24-45-39(7,34(42)32-23-31(48-40-32)25-46-49(8,9)37(2,3)4)35(43)41-33(30-13-11-10-12-14-30)38(5,6)47-36(41)44/h10-23,33-34,42H,24-25H2,1-9H3/t33-,34-,39-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 684.91 g/mol, XLogP of 8.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-3-hydroxy-2-methyl-2-[[4-(4-methylphenyl)phenyl]methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58354408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).