(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one

C48H62F2N2O6Si — CID 71052206

IUPAC(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCOCc1ccc([C@@H](Nc2ccc(F)cc2)[C@@H](CC[C@H](CC(C)(C)[Si](C)(C)O)c2ccc(F)cc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(OCCCC)c1
InChIInChI=1S/C48H62F2N2O6Si/c1-7-9-28-56-32-34-16-26-41(44(30-34)57-29-10-8-2)45(51-40-24-22-39(50)23-25-40)42(46(53)52-43(33-58-47(52)54)36-14-12-11-13-15-36)27-19-37(31-48(3,4)59(5,6)55)35-17-20-38(49)21-18-35/h11-18,20-26,30,37,42-43,45,51,55H,7-10,19,27-29,31-33H2,1-6H3/t37-,42-,43-,45-/m1/s1
InChIKeySVJZPUMHUOLREI-MSDAIAASSA-N
MW829.11 g/mol
LogP11.88
Rot. Bonds22

About (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71052206) has the molecular formula C48H62F2N2O6Si and a molecular weight of 829.11 g/mol. Its IUPAC name is (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID71052206
Molecular FormulaC48H62F2N2O6Si
Molecular Weight829.11 g/mol
Exact Mass828.43
IUPAC Name(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCOCc1ccc([C@@H](Nc2ccc(F)cc2)[C@@H](CC[C@H](CC(C)(C)[Si](C)(C)O)c2ccc(F)cc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(OCCCC)c1
InChIInChI=1S/C48H62F2N2O6Si/c1-7-9-28-56-32-34-16-26-41(44(30-34)57-29-10-8-2)45(51-40-24-22-39(50)23-25-40)42(46(53)52-43(33-58-47(52)54)36-14-12-11-13-15-36)27-19-37(31-48(3,4)59(5,6)55)35-17-20-38(49)21-18-35/h11-18,20-26,30,37,42-43,45,51,55H,7-10,19,27-29,31-33H2,1-6H3/t37-,42-,43-,45-/m1/s1
InChIKeySVJZPUMHUOLREI-MSDAIAASSA-N
XLogP11.88
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.11
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 71052206) is (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one is CCCCOCc1ccc([C@@H](Nc2ccc(F)cc2)[C@@H](CC[C@H](CC(C)(C)[Si](C)(C)O)c2ccc(F)cc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)c(OCCCC)c1.
What is the InChIKey of (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SVJZPUMHUOLREI-MSDAIAASSA-N. The full InChI is InChI=1S/C48H62F2N2O6Si/c1-7-9-28-56-32-34-16-26-41(44(30-34)57-29-10-8-2)45(51-40-24-22-39(50)23-25-40)42(46(53)52-43(33-58-47(52)54)36-14-12-11-13-15-36)27-19-37(31-48(3,4)59(5,6)55)35-17-20-38(49)21-18-35/h11-18,20-26,30,37,42-43,45,51,55H,7-10,19,27-29,31-33H2,1-6H3/t37-,42-,43-,45-/m1/s1.
What are the key properties of (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 829.11 g/mol, XLogP of 11.88, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,5R)-2-[(S)-[2-butoxy-4-(butoxymethyl)phenyl]-(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-7-[hydroxy(dimethyl)silyl]-7-methyloctanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71052206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).