[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

C46H55N2O13S- — CID 162035560

About [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 162035560) has the molecular formula C46H55N2O13S- and a molecular weight of 876.01 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 162035560
• Molecular Formula: C46H55N2O13S-
• Molecular Weight: 876.01 g/mol
• Exact Mass: 875.34
• IUPAC Name: [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: C=S(=O)([O-])C1CC(=O)N(OC(=O)CCC(=O)COc2cccc([C@@H](CCc3ccc(C)c(C)c3)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC)c3cc(C)c(OC)c(OC)c3)c2)C1=O
• InChI: InChI=1S/C46H56N2O13S/c1-8-36(33-23-30(4)43(58-6)39(25-33)57-5)44(52)47-21-10-9-14-37(47)46(54)60-38(19-17-31-16-15-28(2)29(3)22-31)32-12-11-13-35(24-32)59-27-34(49)18-20-42(51)61-48-41(50)26-40(45(48)53)62(7,55)56/h11-13,15-16,22-25,36-38,40H,7-10,14,17-21,26-27H2,1-6H3,(H,55,56)/p-1/t36-,37-,38+,40?/m0/s1
• InChIKey: YWPFRMBWDFMDLK-ZAKLGYFBSA-M
• XLogP: 5.58
• TPSA: 195.18 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.01
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate (CID 162035560) is [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is C=S(=O)([O-])C1CC(=O)N(OC(=O)CCC(=O)COc2cccc([C@@H](CCc3ccc(C)c(C)c3)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC)c3cc(C)c(OC)c(OC)c3)c2)C1=O.

What is the InChIKey of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is YWPFRMBWDFMDLK-ZAKLGYFBSA-M. The full InChI is InChI=1S/C46H56N2O13S/c1-8-36(33-23-30(4)43(58-6)39(25-33)57-5)44(52)47-21-10-9-14-37(47)46(54)60-38(19-17-31-16-15-28(2)29(3)22-31)32-12-11-13-35(24-32)59-27-34(49)18-20-42(51)61-48-41(50)26-40(45(48)53)62(7,55)56/h11-13,15-16,22-25,36-38,40H,7-10,14,17-21,26-27H2,1-6H3,(H,55,56)/p-1/t36-,37-,38+,40?/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 876.01 g/mol, XLogP of 5.58, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethylphenyl)-1-[3-[5-[3-(methylidene-oxido-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl]oxy-2,5-dioxopentoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4-dimethoxy-5-methylphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 162035560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).