(4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C28H29NO3S — CID 70072918

IUPAC(4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)C(CCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C28H29NO3S/c1-21-26(24-15-9-4-10-16-24)32-28(31)29(21)27(30)25(18-17-22-11-5-2-6-12-22)20-33-19-23-13-7-3-8-14-23/h2-16,21,25-26H,17-20H2,1H3/t21-,25?,26+/m1/s1
InChIKeyJPXZXBIDGKTUKU-QXPSIZDHSA-N
MW459.61 g/mol
LogP6.28
Rot. Bonds9

About (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 70072918) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID70072918
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name(4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)C(CCc1ccccc1)CSCc1ccccc1
InChIInChI=1S/C28H29NO3S/c1-21-26(24-15-9-4-10-16-24)32-28(31)29(21)27(30)25(18-17-22-11-5-2-6-12-22)20-33-19-23-13-7-3-8-14-23/h2-16,21,25-26H,17-20H2,1H3/t21-,25?,26+/m1/s1
InChIKeyJPXZXBIDGKTUKU-QXPSIZDHSA-N
XLogP6.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 70072918) is (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@@H](c2ccccc2)OC(=O)N1C(=O)C(CCc1ccccc1)CSCc1ccccc1.
What is the InChIKey of (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is JPXZXBIDGKTUKU-QXPSIZDHSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-21-26(24-15-9-4-10-16-24)32-28(31)29(21)27(30)25(18-17-22-11-5-2-6-12-22)20-33-19-23-13-7-3-8-14-23/h2-16,21,25-26H,17-20H2,1H3/t21-,25?,26+/m1/s1.
What are the key properties of (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 459.61 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-[2-(benzylsulfanylmethyl)-4-phenylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 70072918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).