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

C25H41N5O12 — CID 89222702

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

N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide (PubChem CID 89222702) has the molecular formula C25H41N5O12 and a molecular weight of 603.63 g/mol. Its IUPAC name is N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide.

Molecular Properties

• Compound Name: N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide
• PubChem CID: 89222702
• Molecular Formula: C25H41N5O12
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.28
• IUPAC Name: N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide
• SMILES: COCCOCCNC(=O)CN(CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)C(=O)CCC(=O)NCCOO
• InChI: InChI=1S/C25H41N5O12/c1-38-14-15-39-10-6-27-21(32)18-29(23(34)3-2-20(31)26-8-12-42-37)19-22(33)28-7-11-40-16-17-41-13-9-30-24(35)4-5-25(30)36/h4-5,37H,2-3,6-19H2,1H3,(H,26,31)(H,27,32)(H,28,33)
• InChIKey: OKVAUVBSZOJRIW-UHFFFAOYSA-N
• XLogP: -2.95
• TPSA: 211.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide?

The IUPAC name of N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide (CID 89222702) is N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide.

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

The canonical SMILES for N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide is COCCOCCNC(=O)CN(CC(=O)NCCOCCOCCN1C(=O)C=CC1=O)C(=O)CCC(=O)NCCOO.

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

The InChIKey is OKVAUVBSZOJRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O12/c1-38-14-15-39-10-6-27-21(32)18-29(23(34)3-2-20(31)26-8-12-42-37)19-22(33)28-7-11-40-16-17-41-13-9-30-24(35)4-5-25(30)36/h4-5,37H,2-3,6-19H2,1H3,(H,26,31)(H,27,32)(H,28,33).

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

N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide has a molecular weight of 603.63 g/mol, XLogP of -2.95, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-N-(2-hydroperoxyethyl)-N'-[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 89222702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).