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

C37H34N2O6 — CID 58354277

IUPAC(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)c2cc(-c3ccccc3)on2)[C@H]1c1ccccc1
InChIInChI=1S/C37H34N2O6/c1-36(2)32(29-17-11-6-12-18-29)39(35(42)44-36)34(41)37(3,33(40)30-23-31(45-38-30)28-15-9-5-10-16-28)43-24-25-19-21-27(22-20-25)26-13-7-4-8-14-26/h4-23,32-33,40H,24H2,1-3H3/t32-,33-,37-/m0/s1
InChIKeyIKPIBOYNDHVGKA-BMQPFVSWSA-N
MW602.69 g/mol
LogP7.52
Rot. Bonds9

About (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-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-phenyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 58354277) has the molecular formula C37H34N2O6 and a molecular weight of 602.69 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-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-phenyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID58354277
Molecular FormulaC37H34N2O6
Molecular Weight602.69 g/mol
Exact Mass602.24
IUPAC Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)c2cc(-c3ccccc3)on2)[C@H]1c1ccccc1
InChIInChI=1S/C37H34N2O6/c1-36(2)32(29-17-11-6-12-18-29)39(35(42)44-36)34(41)37(3,33(40)30-23-31(45-38-30)28-15-9-5-10-16-28)43-24-25-19-21-27(22-20-25)26-13-7-4-8-14-26/h4-23,32-33,40H,24H2,1-3H3/t32-,33-,37-/m0/s1
InChIKeyIKPIBOYNDHVGKA-BMQPFVSWSA-N
XLogP7.52
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-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-phenyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 58354277) is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-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-phenyl-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-phenyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)c2cc(-c3ccccc3)on2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-1,2-oxazol-3-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is IKPIBOYNDHVGKA-BMQPFVSWSA-N. The full InChI is InChI=1S/C37H34N2O6/c1-36(2)32(29-17-11-6-12-18-29)39(35(42)44-36)34(41)37(3,33(40)30-23-31(45-38-30)28-15-9-5-10-16-28)43-24-25-19-21-27(22-20-25)26-13-7-4-8-14-26/h4-23,32-33,40H,24H2,1-3H3/t32-,33-,37-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-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-phenyl-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 602.69 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-3-(5-phenyl-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 58354277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).