1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione

C42H53N5O6 — CID 122234041

About 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione

1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione (PubChem CID 122234041) has the molecular formula C42H53N5O6 and a molecular weight of 723.92 g/mol. Its IUPAC name is 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione.

Molecular Properties

• Compound Name: 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione
• PubChem CID: 122234041
• Molecular Formula: C42H53N5O6
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.40
• IUPAC Name: 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione
• SMILES: CCCC1CNC(=O)C(=O)N1CC1CCCN1CC(Cc1ccc(O)cc1)N1CC(Cc2ccc(O)cc2)N(CC(CC)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C42H53N5O6/c1-3-9-33-24-43-39(50)40(51)46(33)27-34-12-8-21-44(34)26-35(22-29-13-17-37(48)18-14-29)47-28-36(23-30-15-19-38(49)20-16-30)45(41(52)42(47)53)25-31(4-2)32-10-6-5-7-11-32/h5-7,10-11,13-20,31,33-36,48-49H,3-4,8-9,12,21-28H2,1-2H3,(H,43,50)
• InChIKey: FZUNFUBTNGTNHB-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione?

The IUPAC name of 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione (CID 122234041) is 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione.

What is the SMILES notation for 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione?

The canonical SMILES for 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione is CCCC1CNC(=O)C(=O)N1CC1CCCN1CC(Cc1ccc(O)cc1)N1CC(Cc2ccc(O)cc2)N(CC(CC)c2ccccc2)C(=O)C1=O.

What is the InChIKey of 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione?

The InChIKey is FZUNFUBTNGTNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O6/c1-3-9-33-24-43-39(50)40(51)46(33)27-34-12-8-21-44(34)26-35(22-29-13-17-37(48)18-14-29)47-28-36(23-30-15-19-38(49)20-16-30)45(41(52)42(47)53)25-31(4-2)32-10-6-5-7-11-32/h5-7,10-11,13-20,31,33-36,48-49H,3-4,8-9,12,21-28H2,1-2H3,(H,43,50).

What are the key properties of 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione?

1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione has a molecular weight of 723.92 g/mol, XLogP of 4.08, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[(2,3-dioxo-6-propylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-2-yl]-5-[(4-hydroxyphenyl)methyl]-4-(2-phenylbutyl)piperazine-2,3-dione is sourced from PubChem (CID 122234041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).