(4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C35H35NO3S — CID 10840394

IUPAC(4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCS[C@@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C35H35NO3S/c1-25(2)32-35(28-20-12-6-13-21-28,29-22-14-7-15-23-29)39-34(38)36(32)33(40-3)30(26-16-8-4-9-17-26)24-31(37)27-18-10-5-11-19-27/h4-23,25,30,32-33H,24H2,1-3H3/t30-,32+,33+/m1/s1
InChIKeyTWYMSDMIJOXSSK-JXFVGPSASA-N
MW549.74 g/mol
LogP8.15
Rot. Bonds10

About (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10840394) has the molecular formula C35H35NO3S and a molecular weight of 549.74 g/mol. Its IUPAC name is (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10840394
Molecular FormulaC35H35NO3S
Molecular Weight549.74 g/mol
Exact Mass549.23
IUPAC Name(4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCS[C@@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C35H35NO3S/c1-25(2)32-35(28-20-12-6-13-21-28,29-22-14-7-15-23-29)39-34(38)36(32)33(40-3)30(26-16-8-4-9-17-26)24-31(37)27-18-10-5-11-19-27/h4-23,25,30,32-33H,24H2,1-3H3/t30-,32+,33+/m1/s1
InChIKeyTWYMSDMIJOXSSK-JXFVGPSASA-N
XLogP8.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(4S)-3-(1-methylsulfanylethyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10832063
(4R)-5,5-diphenyl-3-propanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15854117
5,5-diphenyl-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 5251096
(4S)-3-[(2S)-2-(methoxymethoxy)-2-phenylacetyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893991
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
2-[3-oxo-3-(2-oxo-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-3-yl)propyl]isoindole-1,3-dione
CID 85319366
(4R)-3-[(2R,3S,4S)-3,5-dihydroxy-2,4-dimethylpentanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 69363114
(4S)-3-acetyl-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one;(4S)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 159791502
3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102166389
(4S)-3-[(5S)-5-methyl-5-propan-2-yloxolan-2-yl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101184739
(4S)-3-[(3R)-2-fluoro-3-hydroxy-2-methylpent-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139309212
(4S)-3-(2-fluoro-3-hydroxy-2-methylpent-4-enoyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 138733883

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10840394) is (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CS[C@@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is TWYMSDMIJOXSSK-JXFVGPSASA-N. The full InChI is InChI=1S/C35H35NO3S/c1-25(2)32-35(28-20-12-6-13-21-28,29-22-14-7-15-23-29)39-34(38)36(32)33(40-3)30(26-16-8-4-9-17-26)24-31(37)27-18-10-5-11-19-27/h4-23,25,30,32-33H,24H2,1-3H3/t30-,32+,33+/m1/s1.
What are the key properties of (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 549.74 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1S,2R)-1-methylsulfanyl-4-oxo-2,4-diphenylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10840394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).