[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate

C38H49NO11 — CID 156719015

About [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate (PubChem CID 156719015) has the molecular formula C38H49NO11 and a molecular weight of 695.81 g/mol. Its IUPAC name is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate
• PubChem CID: 156719015
• Molecular Formula: C38H49NO11
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.33
• IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate
• SMILES: C/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cc(O)cc(OCC(=O)C(C)C)c1
• InChI: InChI=1S/C38H49NO11/c1-8-11-34(42)49-23-38(4,5)35(43)36(44)39-17-10-9-12-29(39)37(45)50-31(15-13-25-14-16-32(46-6)33(18-25)47-7)26-19-27(40)21-28(20-26)48-22-30(41)24(2)3/h8,11,14,16,18-21,24,29,31,40H,9-10,12-13,15,17,22-23H2,1-7H3/b11-8-/t29-,31+/m0/s1
• InChIKey: RNKBZTJAEPQBAQ-ZNMGAQBBSA-N
• XLogP: 5.33
• TPSA: 154.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate?

The IUPAC name of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate (CID 156719015) is [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate.

What is the SMILES notation for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate?

The canonical SMILES for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate is C/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cc(O)cc(OCC(=O)C(C)C)c1.

What is the InChIKey of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate?

The InChIKey is RNKBZTJAEPQBAQ-ZNMGAQBBSA-N. The full InChI is InChI=1S/C38H49NO11/c1-8-11-34(42)49-23-38(4,5)35(43)36(44)39-17-10-9-12-29(39)37(45)50-31(15-13-25-14-16-32(46-6)33(18-25)47-7)26-19-27(40)21-28(20-26)48-22-30(41)24(2)3/h8,11,14,16,18-21,24,29,31,40H,9-10,12-13,15,17,22-23H2,1-7H3/b11-8-/t29-,31+/m0/s1.

What are the key properties of [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate?

[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate has a molecular weight of 695.81 g/mol, XLogP of 5.33, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-5-(3-methyl-2-oxobutoxy)phenyl]propyl] (2S)-1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylate is sourced from PubChem (CID 156719015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).