(4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one

C43H50BrFN2O5Si — CID 69117821

IUPAC(4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESC=CCOc1cc(Br)ccc1[C@@H](Nc1ccccc1)[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C43H50BrFN2O5Si/c1-7-26-50-39-28-32(44)20-23-36(39)40(46-34-16-12-9-13-17-34)37(41(48)47-35(29-51-42(47)49)27-30-14-10-8-11-15-30)24-25-38(31-18-21-33(45)22-19-31)52-53(5,6)43(2,3)4/h7-23,28,35,37-38,40,46H,1,24-27,29H2,2-6H3/t35-,37+,38-,40+/m0/s1
InChIKeyVFOMYWYPEHNNGG-HWRYGASLSA-N
MW801.87 g/mol
LogP11.06
Rot. Bonds16

About (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one

(4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 69117821) has the molecular formula C43H50BrFN2O5Si and a molecular weight of 801.87 g/mol. Its IUPAC name is (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID69117821
Molecular FormulaC43H50BrFN2O5Si
Molecular Weight801.87 g/mol
Exact Mass800.27
IUPAC Name(4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one
SMILESC=CCOc1cc(Br)ccc1[C@@H](Nc1ccccc1)[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C43H50BrFN2O5Si/c1-7-26-50-39-28-32(44)20-23-36(39)40(46-34-16-12-9-13-17-34)37(41(48)47-35(29-51-42(47)49)27-30-14-10-8-11-15-30)24-25-38(31-18-21-33(45)22-19-31)52-53(5,6)43(2,3)4/h7-23,28,35,37-38,40,46H,1,24-27,29H2,2-6H3/t35-,37+,38-,40+/m0/s1
InChIKeyVFOMYWYPEHNNGG-HWRYGASLSA-N
XLogP11.06
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.87
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one (CID 69117821) is (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one is C=CCOc1cc(Br)ccc1[C@@H](Nc1ccccc1)[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is VFOMYWYPEHNNGG-HWRYGASLSA-N. The full InChI is InChI=1S/C43H50BrFN2O5Si/c1-7-26-50-39-28-32(44)20-23-36(39)40(46-34-16-12-9-13-17-34)37(41(48)47-35(29-51-42(47)49)27-30-14-10-8-11-15-30)24-25-38(31-18-21-33(45)22-19-31)52-53(5,6)43(2,3)4/h7-23,28,35,37-38,40,46H,1,24-27,29H2,2-6H3/t35-,37+,38-,40+/m0/s1.
What are the key properties of (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 801.87 g/mol, XLogP of 11.06, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,5S)-2-[(S)-anilino-(4-bromo-2-prop-2-enoxyphenyl)methyl]-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-fluorophenyl)pentanoyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 69117821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).