N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide

C34H36N6O8 — CID 71752267

About N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide (PubChem CID 71752267) has the molecular formula C34H36N6O8 and a molecular weight of 656.70 g/mol. Its IUPAC name is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide
• PubChem CID: 71752267
• Molecular Formula: C34H36N6O8
• Molecular Weight: 656.70 g/mol
• Exact Mass: 656.26
• IUPAC Name: N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide
• SMILES: O=C(CCN1C(=O)C=CC1=O)NCCN(C(=O)CCC(=O)N(CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H36N6O8/c41-27(17-21-39-31(45)13-14-32(39)46)35-19-23-37(25-7-3-1-4-8-25)29(43)11-12-30(44)38(26-9-5-2-6-10-26)24-20-36-28(42)18-22-40-33(47)15-16-34(40)48/h1-10,13-16H,11-12,17-24H2,(H,35,41)(H,36,42)
• InChIKey: KZNWAGBYYVYIPW-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 173.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide?

The IUPAC name of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide (CID 71752267) is N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide.

What is the SMILES notation for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide?

The canonical SMILES for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide is O=C(CCN1C(=O)C=CC1=O)NCCN(C(=O)CCC(=O)N(CCNC(=O)CCN1C(=O)C=CC1=O)c1ccccc1)c1ccccc1.

What is the InChIKey of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide?

The InChIKey is KZNWAGBYYVYIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O8/c41-27(17-21-39-31(45)13-14-32(39)46)35-19-23-37(25-7-3-1-4-8-25)29(43)11-12-30(44)38(26-9-5-2-6-10-26)24-20-36-28(42)18-22-40-33(47)15-16-34(40)48/h1-10,13-16H,11-12,17-24H2,(H,35,41)(H,36,42).

What are the key properties of N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide?

N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide has a molecular weight of 656.70 g/mol, XLogP of 0.70, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-N,N'-diphenylbutanediamide is sourced from PubChem (CID 71752267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).