(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one

C39H46FIN2O5Si2 — CID 139094573

IUPAC(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[Si](C)(C)Oc1ccc([C@@H](Nc2ccc(I)cc2)[C@@H](CC[C@H](O[Si](C)(C)C)c2ccc(F)cc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C39H46FIN2O5Si2/c1-49(2,3)47-33-22-14-29(15-23-33)37(42-32-20-18-31(41)19-21-32)34(24-25-36(48-50(4,5)6)28-12-16-30(40)17-13-28)38(44)43-35(26-46-39(43)45)27-10-8-7-9-11-27/h7-23,34-37,42H,24-26H2,1-6H3/t34-,35-,36+,37-/m1/s1
InChIKeyYKNUDIAEIKTQGR-GOFGAPPUSA-N
MW824.88 g/mol
LogP10.51
Rot. Bonds14

About (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 139094573) has the molecular formula C39H46FIN2O5Si2 and a molecular weight of 824.88 g/mol. Its IUPAC name is (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID139094573
Molecular FormulaC39H46FIN2O5Si2
Molecular Weight824.88 g/mol
Exact Mass824.20
IUPAC Name(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[Si](C)(C)Oc1ccc([C@@H](Nc2ccc(I)cc2)[C@@H](CC[C@H](O[Si](C)(C)C)c2ccc(F)cc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C39H46FIN2O5Si2/c1-49(2,3)47-33-22-14-29(15-23-33)37(42-32-20-18-31(41)19-21-32)34(24-25-36(48-50(4,5)6)28-12-16-30(40)17-13-28)38(44)43-35(26-46-39(43)45)27-10-8-7-9-11-27/h7-23,34-37,42H,24-26H2,1-6H3/t34-,35-,36+,37-/m1/s1
InChIKeyYKNUDIAEIKTQGR-GOFGAPPUSA-N
XLogP10.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.88
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-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-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 139094573) is (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one is C[Si](C)(C)Oc1ccc([C@@H](Nc2ccc(I)cc2)[C@@H](CC[C@H](O[Si](C)(C)C)c2ccc(F)cc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is YKNUDIAEIKTQGR-GOFGAPPUSA-N. The full InChI is InChI=1S/C39H46FIN2O5Si2/c1-49(2,3)47-33-22-14-29(15-23-33)37(42-32-20-18-31(41)19-21-32)34(24-25-36(48-50(4,5)6)28-12-16-30(40)17-13-28)38(44)43-35(26-46-39(43)45)27-10-8-7-9-11-27/h7-23,34-37,42H,24-26H2,1-6H3/t34-,35-,36+,37-/m1/s1.
What are the key properties of (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 824.88 g/mol, XLogP of 10.51, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,5S)-5-(4-fluorophenyl)-2-[(S)-(4-iodoanilino)-(4-trimethylsilyloxyphenyl)methyl]-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139094573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).