[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate

C32H42N2O8 — CID 67822026

About [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate

[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate (PubChem CID 67822026) has the molecular formula C32H42N2O8 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
• PubChem CID: 67822026
• Molecular Formula: C32H42N2O8
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.29
• IUPAC Name: [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate
• SMILES: CCCCOC(=O)[C@H](C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)C(=O)OCCCC)cc3)CC2)cc1
• InChI: InChI=1S/C32H42N2O8/c1-5-7-21-39-29(35)23(3)41-31(37)25-9-13-27(14-10-25)33-17-19-34(20-18-33)28-15-11-26(12-16-28)32(38)42-24(4)30(36)40-22-8-6-2/h9-16,23-24H,5-8,17-22H2,1-4H3/t23-,24-/m0/s1
• InChIKey: LQDORTBPKGLCRX-ZEQRLZLVSA-N
• XLogP: 4.79
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate?

The IUPAC name of [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate (CID 67822026) is [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate.

What is the SMILES notation for [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate?

The canonical SMILES for [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate is CCCCOC(=O)[C@H](C)OC(=O)c1ccc(N2CCN(c3ccc(C(=O)O[C@@H](C)C(=O)OCCCC)cc3)CC2)cc1.

What is the InChIKey of [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate?

The InChIKey is LQDORTBPKGLCRX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H42N2O8/c1-5-7-21-39-29(35)23(3)41-31(37)25-9-13-27(14-10-25)33-17-19-34(20-18-33)28-15-11-26(12-16-28)32(38)42-24(4)30(36)40-22-8-6-2/h9-16,23-24H,5-8,17-22H2,1-4H3/t23-,24-/m0/s1.

What are the key properties of [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate?

[(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate has a molecular weight of 582.69 g/mol, XLogP of 4.79, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-butoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-butoxy-1-oxopropan-2-yl]oxycarbonylphenyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 67822026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).