N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide

C31H46N6O13 — CID 21059338

About N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide

N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide (PubChem CID 21059338) has the molecular formula C31H46N6O13 and a molecular weight of 710.74 g/mol. Its IUPAC name is N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide.

Molecular Properties

• Compound Name: N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide
• PubChem CID: 21059338
• Molecular Formula: C31H46N6O13
• Molecular Weight: 710.74 g/mol
• Exact Mass: 710.31
• IUPAC Name: N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide
• SMILES: COCCNC(=O)CCC(=O)N(CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)CC(=O)NCCOCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C31H46N6O13/c1-46-13-8-32-24(38)2-3-27(41)35(22-25(39)33-9-14-47-18-20-49-16-11-36-28(42)4-5-29(36)43)23-26(40)34-10-15-48-19-21-50-17-12-37-30(44)6-7-31(37)45/h4-7H,2-3,8-23H2,1H3,(H,32,38)(H,33,39)(H,34,40)
• InChIKey: NJVYZBSOWINEHM-UHFFFAOYSA-N
• XLogP: -3.49
• TPSA: 228.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.74
LogP ≤ 5	-3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide?

The IUPAC name of N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide (CID 21059338) is N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide.

What is the SMILES notation for N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide?

The canonical SMILES for N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide is COCCNC(=O)CCC(=O)N(CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)CC(=O)NCCOCCOCCN1C(=O)C=CC1=O.

What is the InChIKey of N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide?

The InChIKey is NJVYZBSOWINEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O13/c1-46-13-8-32-24(38)2-3-27(41)35(22-25(39)33-9-14-47-18-20-49-16-11-36-28(42)4-5-29(36)43)23-26(40)34-10-15-48-19-21-50-17-12-37-30(44)6-7-31(37)45/h4-7H,2-3,8-23H2,1H3,(H,32,38)(H,33,39)(H,34,40).

What are the key properties of N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide?

N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide has a molecular weight of 710.74 g/mol, XLogP of -3.49, 28 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-bis[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-methoxyethyl)butanediamide is sourced from PubChem (CID 21059338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).