3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

C29H36N4O6 — CID 4302030

About 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 4302030) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
• PubChem CID: 4302030
• Molecular Formula: C29H36N4O6
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.26
• IUPAC Name: 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
• SMILES: CCCOc1ccc(N2C(=O)CC(NCCCNC3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1
• InChI: InChI=1S/C29H36N4O6/c1-3-16-38-22-10-6-20(7-11-22)32-26(34)18-24(28(32)36)30-14-5-15-31-25-19-27(35)33(29(25)37)21-8-12-23(13-9-21)39-17-4-2/h6-13,24-25,30-31H,3-5,14-19H2,1-2H3
• InChIKey: KLFUIGXRHRAJIF-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?

The IUPAC name of 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 4302030) is 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?

The canonical SMILES for 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is CCCOc1ccc(N2C(=O)CC(NCCCNC3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1.

What is the InChIKey of 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?

The InChIKey is KLFUIGXRHRAJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-3-16-38-22-10-6-20(7-11-22)32-26(34)18-24(28(32)36)30-14-5-15-31-25-19-27(35)33(29(25)37)21-8-12-23(13-9-21)39-17-4-2/h6-13,24-25,30-31H,3-5,14-19H2,1-2H3.

What are the key properties of 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?

3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 536.63 g/mol, XLogP of 2.80, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 4302030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).