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

C36H39F2N3O4Si — CID 88993087

IUPAC(4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[Si](C)(C)O[C@@H](CC[C@@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](Nc1ccc(F)cc1)c1ccc(N)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H39F2N3O4Si/c1-46(2,3)45-33(25-9-13-27(37)14-10-25)22-21-31(35(42)41-32(23-44-36(41)43)24-7-5-4-6-8-24)34(26-11-17-29(39)18-12-26)40-30-19-15-28(38)16-20-30/h4-20,31-34,40H,21-23,39H2,1-3H3/t31-,32-,33+,34-/m1/s1
InChIKeyZHSVMGPMWQDRJX-YVEASBDZSA-N
MW643.81 g/mol
LogP8.41
Rot. Bonds12

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

(4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 88993087) has the molecular formula C36H39F2N3O4Si and a molecular weight of 643.81 g/mol. Its IUPAC name is (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID88993087
Molecular FormulaC36H39F2N3O4Si
Molecular Weight643.81 g/mol
Exact Mass643.27
IUPAC Name(4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[Si](C)(C)O[C@@H](CC[C@@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](Nc1ccc(F)cc1)c1ccc(N)cc1)c1ccc(F)cc1
InChIInChI=1S/C36H39F2N3O4Si/c1-46(2,3)45-33(25-9-13-27(37)14-10-25)22-21-31(35(42)41-32(23-44-36(41)43)24-7-5-4-6-8-24)34(26-11-17-29(39)18-12-26)40-30-19-15-28(38)16-20-30/h4-20,31-34,40H,21-23,39H2,1-3H3/t31-,32-,33+,34-/m1/s1
InChIKeyZHSVMGPMWQDRJX-YVEASBDZSA-N
XLogP8.41
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 88993087) is (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one is C[Si](C)(C)O[C@@H](CC[C@@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](Nc1ccc(F)cc1)c1ccc(N)cc1)c1ccc(F)cc1.
What is the InChIKey of (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is ZHSVMGPMWQDRJX-YVEASBDZSA-N. The full InChI is InChI=1S/C36H39F2N3O4Si/c1-46(2,3)45-33(25-9-13-27(37)14-10-25)22-21-31(35(42)41-32(23-44-36(41)43)24-7-5-4-6-8-24)34(26-11-17-29(39)18-12-26)40-30-19-15-28(38)16-20-30/h4-20,31-34,40H,21-23,39H2,1-3H3/t31-,32-,33+,34-/m1/s1.
What are the key properties of (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 643.81 g/mol, XLogP of 8.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,5S)-2-[(S)-(4-aminophenyl)-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 88993087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).