(2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine

C60H72N4O8S — CID 159154287

About (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine

(2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine (PubChem CID 159154287) has the molecular formula C60H72N4O8S and a molecular weight of 1009.32 g/mol. Its IUPAC name is (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine.

Molecular Properties

• Compound Name: (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine
• PubChem CID: 159154287
• Molecular Formula: C60H72N4O8S
• Molecular Weight: 1009.32 g/mol
• Exact Mass: 1008.51
• IUPAC Name: (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine
• SMILES: CCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](c2cccc(N)c2)C(C)(C)C)C(=O)O1.CCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](c2cccc(NS(=O)Oc3ccc(C#N)cn3)c2)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C33H37N3O5S.C27H35NO3/c1-5-17-33(18-16-23-10-7-6-8-11-23)20-27(37)29(31(38)40-33)30(32(2,3)4)25-12-9-13-26(19-25)36-42(39)41-28-15-14-24(21-34)22-35-28;1-5-15-27(16-14-19-10-7-6-8-11-19)18-22(29)23(25(30)31-27)24(26(2,3)4)20-12-9-13-21(28)17-20/h6-15,19,22,30,36-37H,5,16-18,20H2,1-4H3;6-13,17,24,29H,5,14-16,18,28H2,1-4H3/t30-,33-,42?;24-,27-/m00/s1
• InChIKey: KJRQQFVIYGIZEX-JJABXQQKSA-N
• XLogP: 13.41
• TPSA: 194.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.32
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine?

The IUPAC name of (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine (CID 159154287) is (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine.

What is the SMILES notation for (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine?

The canonical SMILES for (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine is CCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](c2cccc(N)c2)C(C)(C)C)C(=O)O1.CCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](c2cccc(NS(=O)Oc3ccc(C#N)cn3)c2)C(C)(C)C)C(=O)O1.

What is the InChIKey of (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine?

The InChIKey is KJRQQFVIYGIZEX-JJABXQQKSA-N. The full InChI is InChI=1S/C33H37N3O5S.C27H35NO3/c1-5-17-33(18-16-23-10-7-6-8-11-23)20-27(37)29(31(38)40-33)30(32(2,3)4)25-12-9-13-26(19-25)36-42(39)41-28-15-14-24(21-34)22-35-28;1-5-15-27(16-14-19-10-7-6-8-11-19)18-22(29)23(25(30)31-27)24(26(2,3)4)20-12-9-13-21(28)17-20/h6-15,19,22,30,36-37H,5,16-18,20H2,1-4H3;6-13,17,24,29H,5,14-16,18,28H2,1-4H3/t30-,33-,42?;24-,27-/m00/s1.

What are the key properties of (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine?

(2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine has a molecular weight of 1009.32 g/mol, XLogP of 13.41, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine is sourced from PubChem (CID 159154287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).