(4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one

C41H38BrFN2O5 — CID 59776313

IUPAC(4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](CC[C@@H](O)c1ccc(F)cc1)[C@H](Nc1ccccc1)c1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C41H38BrFN2O5/c42-31-18-21-35(38(25-31)49-26-29-12-6-2-7-13-29)39(44-33-14-8-3-9-15-33)36(22-23-37(46)30-16-19-32(43)20-17-30)40(47)45-34(27-50-41(45)48)24-28-10-4-1-5-11-28/h1-21,25,34,36-37,39,44,46H,22-24,26-27H2/t34-,36+,37+,39+/m0/s1
InChIKeyILAXYQJVCQJVDW-DZLLUNKPSA-N
MW737.67 g/mol
LogP9.04
Rot. Bonds14

About (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 59776313) has the molecular formula C41H38BrFN2O5 and a molecular weight of 737.67 g/mol. Its IUPAC name is (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID59776313
Molecular FormulaC41H38BrFN2O5
Molecular Weight737.67 g/mol
Exact Mass736.19
IUPAC Name(4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](CC[C@@H](O)c1ccc(F)cc1)[C@H](Nc1ccccc1)c1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C41H38BrFN2O5/c42-31-18-21-35(38(25-31)49-26-29-12-6-2-7-13-29)39(44-33-14-8-3-9-15-33)36(22-23-37(46)30-16-19-32(43)20-17-30)40(47)45-34(27-50-41(45)48)24-28-10-4-1-5-11-28/h1-21,25,34,36-37,39,44,46H,22-24,26-27H2/t34-,36+,37+,39+/m0/s1
InChIKeyILAXYQJVCQJVDW-DZLLUNKPSA-N
XLogP9.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.67
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 59776313) is (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@H](CC[C@@H](O)c1ccc(F)cc1)[C@H](Nc1ccccc1)c1ccc(Br)cc1OCc1ccccc1.
What is the InChIKey of (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is ILAXYQJVCQJVDW-DZLLUNKPSA-N. The full InChI is InChI=1S/C41H38BrFN2O5/c42-31-18-21-35(38(25-31)49-26-29-12-6-2-7-13-29)39(44-33-14-8-3-9-15-33)36(22-23-37(46)30-16-19-32(43)20-17-30)40(47)45-34(27-50-41(45)48)24-28-10-4-1-5-11-28/h1-21,25,34,36-37,39,44,46H,22-24,26-27H2/t34-,36+,37+,39+/m0/s1.
What are the key properties of (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 737.67 g/mol, XLogP of 9.04, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,5R)-2-[(S)-anilino-(4-bromo-2-phenylmethoxyphenyl)methyl]-5-(4-fluorophenyl)-5-hydroxypentanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59776313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).