[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C35H48N2O9 — CID 66743021

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 66743021) has the molecular formula C35H48N2O9 and a molecular weight of 640.77 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• PubChem CID: 66743021
• Molecular Formula: C35H48N2O9
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.34
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCO)c1
• InChI: InChI=1S/C35H48N2O9/c1-6-35(2,3)32(40)33(41)37-19-8-7-13-27(37)34(42)46-28(16-14-24-15-17-29(43-4)30(21-24)44-5)25-11-9-12-26(22-25)45-23-31(39)36-18-10-20-38/h9,11-12,15,17,21-22,27-28,38H,6-8,10,13-14,16,18-20,23H2,1-5H3,(H,36,39)/t27-,28+/m0/s1
• InChIKey: XAJSLKVDBYXZGG-WUFINQPMSA-N
• XLogP: 4.18
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 66743021) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCCO)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

The InChIKey is XAJSLKVDBYXZGG-WUFINQPMSA-N. The full InChI is InChI=1S/C35H48N2O9/c1-6-35(2,3)32(40)33(41)37-19-8-7-13-27(37)34(42)46-28(16-14-24-15-17-29(43-4)30(21-24)44-5)25-11-9-12-26(22-25)45-23-31(39)36-18-10-20-38/h9,11-12,15,17,21-22,27-28,38H,6-8,10,13-14,16,18-20,23H2,1-5H3,(H,36,39)/t27-,28+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 640.77 g/mol, XLogP of 4.18, 17 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-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 66743021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).