(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C37H43N2O9P — CID 58354445

IUPAC(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)OP(C)(=O)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1
InChIInChI=1S/C37H43N2O9P/c1-35(2,3)48-49(7,43)45-24-29-22-30(38-47-29)32(40)37(6,44-23-25-18-20-27(21-19-25)26-14-10-8-11-15-26)33(41)39-31(28-16-12-9-13-17-28)36(4,5)46-34(39)42/h8-22,31-32,40H,23-24H2,1-7H3/t31-,32-,37-,49?/m0/s1
InChIKeyLSQUWMSSPQYJMH-MXXKTXSDSA-N
MW690.73 g/mol
LogP8.00
Rot. Bonds12

About (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 58354445) has the molecular formula C37H43N2O9P and a molecular weight of 690.73 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID58354445
Molecular FormulaC37H43N2O9P
Molecular Weight690.73 g/mol
Exact Mass690.27
IUPAC Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)OP(C)(=O)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1
InChIInChI=1S/C37H43N2O9P/c1-35(2,3)48-49(7,43)45-24-29-22-30(38-47-29)32(40)37(6,44-23-25-18-20-27(21-19-25)26-14-10-8-11-15-26)33(41)39-31(28-16-12-9-13-17-28)36(4,5)46-34(39)42/h8-22,31-32,40H,23-24H2,1-7H3/t31-,32-,37-,49?/m0/s1
InChIKeyLSQUWMSSPQYJMH-MXXKTXSDSA-N
XLogP8.00
TPSA137.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.73
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 58354445) is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC(C)(C)OP(C)(=O)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccccc3)cc2)C(=O)N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)no1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is LSQUWMSSPQYJMH-MXXKTXSDSA-N. The full InChI is InChI=1S/C37H43N2O9P/c1-35(2,3)48-49(7,43)45-24-29-22-30(38-47-29)32(40)37(6,44-23-25-18-20-27(21-19-25)26-14-10-8-11-15-26)33(41)39-31(28-16-12-9-13-17-28)36(4,5)46-34(39)42/h8-22,31-32,40H,23-24H2,1-7H3/t31-,32-,37-,49?/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 690.73 g/mol, XLogP of 8.00, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-[5-[[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl]oxymethyl]-1,2-oxazol-3-yl]-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58354445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).