N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide

C31H40N8O14 — CID 59481943

About N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide

N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide (PubChem CID 59481943) has the molecular formula C31H40N8O14 and a molecular weight of 748.70 g/mol. Its IUPAC name is N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
• PubChem CID: 59481943
• Molecular Formula: C31H40N8O14
• Molecular Weight: 748.70 g/mol
• Exact Mass: 748.27
• IUPAC Name: N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide
• SMILES: O=CNC(=O)C(CC(=O)NCCOCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC=O
• InChI: InChI=1S/C31H40N8O14/c40-18-34-30(50)20(16-24(44)32-8-12-52-14-10-38-26(46)4-5-27(38)47)36-22(42)2-1-3-23(43)37-21(31(51)35-19-41)17-25(45)33-9-13-53-15-11-39-28(48)6-7-29(39)49/h4-7,18-21H,1-3,8-17H2,(H,32,44)(H,33,45)(H,36,42)(H,37,43)(H,34,40,50)(H,35,41,51)
• InChIKey: QIDMPLPDQDDMKA-UHFFFAOYSA-N
• XLogP: -5.43
• TPSA: 301.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.70
LogP ≤ 5	-5.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide?

The IUPAC name of N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide (CID 59481943) is N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide.

What is the SMILES notation for N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide?

The canonical SMILES for N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide is O=CNC(=O)C(CC(=O)NCCOCCN1C(=O)C=CC1=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC=O.

What is the InChIKey of N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide?

The InChIKey is QIDMPLPDQDDMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O14/c40-18-34-30(50)20(16-24(44)32-8-12-52-14-10-38-26(46)4-5-27(38)47)36-22(42)2-1-3-23(43)37-21(31(51)35-19-41)17-25(45)33-9-13-53-15-11-39-28(48)6-7-29(39)49/h4-7,18-21H,1-3,8-17H2,(H,32,44)(H,33,45)(H,36,42)(H,37,43)(H,34,40,50)(H,35,41,51).

What are the key properties of N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide?

N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide has a molecular weight of 748.70 g/mol, XLogP of -5.43, 26 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-1-formamido-1,4-dioxobutan-2-yl]pentanediamide is sourced from PubChem (CID 59481943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).