[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

C39H49NO10 — CID 154688480

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (PubChem CID 154688480) has the molecular formula C39H49NO10 and a molecular weight of 691.82 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• PubChem CID: 154688480
• Molecular Formula: C39H49NO10
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.34
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
• SMILES: CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(C)=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C39H49NO10/c1-8-28(27-22-35(46-5)37(48-7)36(23-27)47-6)38(42)40-20-12-11-14-30(40)39(43)50-32(29-13-9-10-15-31(29)49-24-25(2)41)18-16-26-17-19-33(44-3)34(21-26)45-4/h9-10,13,15,17,19,21-23,28,30,32H,8,11-12,14,16,18,20,24H2,1-7H3/t28-,30-,32+/m0/s1
• InChIKey: RFYAENJQAHLPLK-JGICCPCNSA-N
• XLogP: 6.49
• TPSA: 119.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate (CID 154688480) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1ccccc1OCC(C)=O)c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

The InChIKey is RFYAENJQAHLPLK-JGICCPCNSA-N. The full InChI is InChI=1S/C39H49NO10/c1-8-28(27-22-35(46-5)37(48-7)36(23-27)47-6)38(42)40-20-12-11-14-30(40)39(43)50-32(29-13-9-10-15-31(29)49-24-25(2)41)18-16-26-17-19-33(44-3)34(21-26)45-4/h9-10,13,15,17,19,21-23,28,30,32H,8,11-12,14,16,18,20,24H2,1-7H3/t28-,30-,32+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate has a molecular weight of 691.82 g/mol, XLogP of 6.49, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-(2-oxopropoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 154688480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).