tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate

C20H33N3O9 — CID 154776106

About tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate

tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate (PubChem CID 154776106) has the molecular formula C20H33N3O9 and a molecular weight of 459.50 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
• PubChem CID: 154776106
• Molecular Formula: C20H33N3O9
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.22
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
• SMILES: CC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H33N3O9/c1-20(2,3)32-19(27)22-31-15-14-30-13-12-29-11-10-28-9-7-21-16(24)6-8-23-17(25)4-5-18(23)26/h4-5H,6-15H2,1-3H3,(H,21,24)(H,22,27)
• InChIKey: PQDHEOQDWGUXCC-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 141.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate (CID 154776106) is tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate is CC(C)(C)OC(=O)NOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate?

The InChIKey is PQDHEOQDWGUXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O9/c1-20(2,3)32-19(27)22-31-15-14-30-13-12-29-11-10-28-9-7-21-16(24)6-8-23-17(25)4-5-18(23)26/h4-5H,6-15H2,1-3H3,(H,21,24)(H,22,27).

What are the key properties of tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate?

tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate has a molecular weight of 459.50 g/mol, XLogP of -0.08, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]carbamate is sourced from PubChem (CID 154776106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).