1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea

C31H56N6O10 — CID 145076653

About 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea

1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea (PubChem CID 145076653) has the molecular formula C31H56N6O10 and a molecular weight of 672.82 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea.

Molecular Properties

• Compound Name: 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea
• PubChem CID: 145076653
• Molecular Formula: C31H56N6O10
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.41
• IUPAC Name: 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea
• SMILES: CC1CC(=O)N(Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)NCCC(C)(C)C)nn2)C1=O
• InChI: InChI=1S/C31H56N6O10/c1-26-23-28(38)37(29(26)39)25-27-24-36(35-34-27)8-10-42-12-14-44-16-18-46-20-22-47-21-19-45-17-15-43-13-11-41-9-7-33-30(40)32-6-5-31(2,3)4/h24,26H,5-23,25H2,1-4H3,(H2,32,33,40)
• InChIKey: VLCDWLBVCSTTOP-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 173.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
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 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea?

The IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea (CID 145076653) is 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea.

What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea?

The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea is CC1CC(=O)N(Cc2cn(CCOCCOCCOCCOCCOCCOCCOCCNC(=O)NCCC(C)(C)C)nn2)C1=O.

What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea?

The InChIKey is VLCDWLBVCSTTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56N6O10/c1-26-23-28(38)37(29(26)39)25-27-24-36(35-34-27)8-10-42-12-14-44-16-18-46-20-22-47-21-19-45-17-15-43-13-11-41-9-7-33-30(40)32-6-5-31(2,3)4/h24,26H,5-23,25H2,1-4H3,(H2,32,33,40).

What are the key properties of 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea?

1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea has a molecular weight of 672.82 g/mol, XLogP of 1.02, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 145076653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).