(2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione

C42H42N2O6 — CID 57257817

IUPAC(2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione
SMILESC=C(C[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(c2ccccc2)C1C)[C@@H](CCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C42H42N2O6/c1-28(26-35(27-32-18-10-5-11-19-32)39(45)43-29(2)37(49-41(43)47)33-20-12-6-13-21-33)36(25-24-31-16-8-4-9-17-31)40(46)44-30(3)38(50-42(44)48)34-22-14-7-15-23-34/h4-23,29-30,35-38H,1,24-27H2,2-3H3/t29?,30-,35-,36-,37?,38-/m1/s1
InChIKeyLHTVPJYFQYJBOE-FEYGXFQWSA-N
MW670.81 g/mol
LogP8.26
Rot. Bonds12

About (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione

(2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione (PubChem CID 57257817) has the molecular formula C42H42N2O6 and a molecular weight of 670.81 g/mol. Its IUPAC name is (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione.

Molecular Properties

Compound Name(2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione
PubChem CID57257817
Molecular FormulaC42H42N2O6
Molecular Weight670.81 g/mol
Exact Mass670.30
IUPAC Name(2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione
SMILESC=C(C[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(c2ccccc2)C1C)[C@@H](CCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C42H42N2O6/c1-28(26-35(27-32-18-10-5-11-19-32)39(45)43-29(2)37(49-41(43)47)33-20-12-6-13-21-33)36(25-24-31-16-8-4-9-17-31)40(46)44-30(3)38(50-42(44)48)34-22-14-7-15-23-34/h4-23,29-30,35-38H,1,24-27H2,2-3H3/t29?,30-,35-,36-,37?,38-/m1/s1
InChIKeyLHTVPJYFQYJBOE-FEYGXFQWSA-N
XLogP8.26
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione?
The IUPAC name of (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione (CID 57257817) is (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione.
What is the SMILES notation for (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione?
The canonical SMILES for (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione is C=C(C[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(c2ccccc2)C1C)[C@@H](CCc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione?
The InChIKey is LHTVPJYFQYJBOE-FEYGXFQWSA-N. The full InChI is InChI=1S/C42H42N2O6/c1-28(26-35(27-32-18-10-5-11-19-32)39(45)43-29(2)37(49-41(43)47)33-20-12-6-13-21-33)36(25-24-31-16-8-4-9-17-31)40(46)44-30(3)38(50-42(44)48)34-22-14-7-15-23-34/h4-23,29-30,35-38H,1,24-27H2,2-3H3/t29?,30-,35-,36-,37?,38-/m1/s1.
What are the key properties of (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione?
(2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione has a molecular weight of 670.81 g/mol, XLogP of 8.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-benzyl-3-methylidene-6-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-2-(2-phenylethyl)hexane-1,6-dione is sourced from PubChem (CID 57257817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).