3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide

C25H35N3O9 — CID 129133191

About 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide

3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide (PubChem CID 129133191) has the molecular formula C25H35N3O9 and a molecular weight of 521.57 g/mol. Its IUPAC name is 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide
• PubChem CID: 129133191
• Molecular Formula: C25H35N3O9
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide
• SMILES: O=C(CCC1C(=O)C=CC1=O)NCCCOCCOCCOCCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C25H35N3O9/c29-20-4-5-21(30)19(20)3-6-22(31)26-10-1-13-35-15-17-37-18-16-36-14-2-11-27-23(32)9-12-28-24(33)7-8-25(28)34/h4-5,7-8,19H,1-3,6,9-18H2,(H,26,31)(H,27,32)
• InChIKey: XXIQWMFIZFUNIP-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	-0.53
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide?

The IUPAC name of 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide (CID 129133191) is 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide.

What is the SMILES notation for 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide?

The canonical SMILES for 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide is O=C(CCC1C(=O)C=CC1=O)NCCCOCCOCCOCCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide?

The InChIKey is XXIQWMFIZFUNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O9/c29-20-4-5-21(30)19(20)3-6-22(31)26-10-1-13-35-15-17-37-18-16-36-14-2-11-27-23(32)9-12-28-24(33)7-8-25(28)34/h4-5,7-8,19H,1-3,6,9-18H2,(H,26,31)(H,27,32).

What are the key properties of 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide?

3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide has a molecular weight of 521.57 g/mol, XLogP of -0.53, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxocyclopent-3-en-1-yl)-N-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propyl]propanamide is sourced from PubChem (CID 129133191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).