(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

C39H43NO3 — CID 59928452

IUPAC(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C39H43NO3/c1-3-24-39(25-23-30-15-8-5-9-16-30)27-36(41)37(38(42)43-39)35(4-2)33-21-14-22-34(26-33)40(28-31-17-10-6-11-18-31)29-32-19-12-7-13-20-32/h5-22,26,35,41H,3-4,23-25,27-29H2,1-2H3/t35-,39+/m1/s1
InChIKeyRDLVWZOSBJTAOW-RIEGYYRVSA-N
MW573.78 g/mol
LogP9.32
Rot. Bonds13

About (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (PubChem CID 59928452) has the molecular formula C39H43NO3 and a molecular weight of 573.78 g/mol. Its IUPAC name is (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
PubChem CID59928452
Molecular FormulaC39H43NO3
Molecular Weight573.78 g/mol
Exact Mass573.32
IUPAC Name(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1
InChIInChI=1S/C39H43NO3/c1-3-24-39(25-23-30-15-8-5-9-16-30)27-36(41)37(38(42)43-39)35(4-2)33-21-14-22-34(26-33)40(28-31-17-10-6-11-18-31)29-32-19-12-7-13-20-32/h5-22,26,35,41H,3-4,23-25,27-29H2,1-2H3/t35-,39+/m1/s1
InChIKeyRDLVWZOSBJTAOW-RIEGYYRVSA-N
XLogP9.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.78
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-prop-1-ynyl-3H-pyran-6-one
CID 54707617
N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
CID 59928682
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 71023147
(2R)-5-[(1S)-1-[3-(dibenzylamino)phenyl]-2,2-dimethylpropyl]-4-(dimethylamino)-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
CID 59928468
5-(1,3-diphenylpropyl)-4-hydroxy-2,2-bis(2-phenylethyl)-3H-pyran-6-one
CID 54720589
4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 142653653
N-[3-[1-[4-hydroxy-6-oxo-2,2-bis(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]pyrimidine-2-sulfonamide
CID 70080814
5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
CID 58746420
N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]quinoline-8-sulfonamide
CID 54688872
4-cyano-N-[3-[2-[5-[1-[3-[(4-cyanophenyl)sulfonylamino]phenyl]propyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-2-yl]ethyl]phenyl]benzenesulfonamide
CID 54721256
N-[3-[(1R)-1-[(2R)-2-butyl-4-hydroxy-6-oxo-2-(2-phenylethyl)-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide;ethane;N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 91175497
N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide
CID 59928613

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (CID 59928452) is (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is CCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(N(Cc3ccccc3)Cc3ccccc3)c2)C(=O)O1.
What is the InChIKey of (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The InChIKey is RDLVWZOSBJTAOW-RIEGYYRVSA-N. The full InChI is InChI=1S/C39H43NO3/c1-3-24-39(25-23-30-15-8-5-9-16-30)27-36(41)37(38(42)43-39)35(4-2)33-21-14-22-34(26-33)40(28-31-17-10-6-11-18-31)29-32-19-12-7-13-20-32/h5-22,26,35,41H,3-4,23-25,27-29H2,1-2H3/t35-,39+/m1/s1.
What are the key properties of (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 573.78 g/mol, XLogP of 9.32, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 59928452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).