[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane

C35H50N2O8S — CID 158367440

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane (PubChem CID 158367440) has the molecular formula C35H50N2O8S and a molecular weight of 658.86 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane
• PubChem CID: 158367440
• Molecular Formula: C35H50N2O8S
• Molecular Weight: 658.86 g/mol
• Exact Mass: 658.33
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane
• SMILES: C.CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCS)c1
• InChI: InChI=1S/C34H46N2O8S.CH4/c1-6-34(2,3)31(38)32(39)36-18-8-7-12-26(36)33(40)44-27(15-13-23-14-16-28(41-4)29(20-23)42-5)24-10-9-11-25(21-24)43-22-30(37)35-17-19-45;/h9-11,14,16,20-21,26-27,45H,6-8,12-13,15,17-19,22H2,1-5H3,(H,35,37);1H4/t26?,27-;/m1./s1
• InChIKey: GUEWONRDFWGTKW-MRCSROGZSA-N
• XLogP: 5.37
• TPSA: 120.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.86
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane (CID 158367440) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane is C.CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCS)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane?

The InChIKey is GUEWONRDFWGTKW-MRCSROGZSA-N. The full InChI is InChI=1S/C34H46N2O8S.CH4/c1-6-34(2,3)31(38)32(39)36-18-8-7-12-26(36)33(40)44-27(15-13-23-14-16-28(41-4)29(20-23)42-5)24-10-9-11-25(21-24)43-22-30(37)35-17-19-45;/h9-11,14,16,20-21,26-27,45H,6-8,12-13,15,17-19,22H2,1-5H3,(H,35,37);1H4/t26?,27-;/m1./s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane has a molecular weight of 658.86 g/mol, XLogP of 5.37, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-oxo-2-(2-sulfanylethylamino)ethoxy]phenyl]propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;methane is sourced from PubChem (CID 158367440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).