N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C21H34N2O6S — CID 147804335

About N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 147804335) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• PubChem CID: 147804335
• Molecular Formula: C21H34N2O6S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.21
• IUPAC Name: N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
• SMILES: CC(C)(C)SCCC(=O)CCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C21H34N2O6S/c1-21(2,3)30-16-9-17(24)5-4-12-28-14-15-29-13-10-22-18(25)8-11-23-19(26)6-7-20(23)27/h6-7H,4-5,8-16H2,1-3H3,(H,22,25)
• InChIKey: HMCVLIMGRGGXIO-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The IUPAC name of N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 147804335) is N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

What is the SMILES notation for N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The canonical SMILES for N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is CC(C)(C)SCCC(=O)CCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

The InChIKey is HMCVLIMGRGGXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-21(2,3)30-16-9-17(24)5-4-12-28-14-15-29-13-10-22-18(25)8-11-23-19(26)6-7-20(23)27/h6-7H,4-5,8-16H2,1-3H3,(H,22,25).

What are the key properties of N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?

N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 442.58 g/mol, XLogP of 1.72, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(6-tert-butylsulfanyl-4-oxohexoxy)ethoxy]ethyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 147804335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).