N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide

C26H46N2O6S3 — CID 170184380

About N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide

N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide (PubChem CID 170184380) has the molecular formula C26H46N2O6S3 and a molecular weight of 578.86 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide
• PubChem CID: 170184380
• Molecular Formula: C26H46N2O6S3
• Molecular Weight: 578.86 g/mol
• Exact Mass: 578.25
• IUPAC Name: N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide
• SMILES: CC(C)NCCOCCOCCOCCNC(=O)Cc1ccc(SSCOCCCCOC(C)S)cc1
• InChI: InChI=1S/C26H46N2O6S3/c1-22(2)27-10-14-30-16-18-32-19-17-31-15-11-28-26(29)20-24-6-8-25(9-7-24)37-36-21-33-12-4-5-13-34-23(3)35/h6-9,22-23,27,35H,4-5,10-21H2,1-3H3,(H,28,29)
• InChIKey: HYJICWLBLXUGRK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 87.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.86
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide?

The IUPAC name of N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide (CID 170184380) is N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide?

The canonical SMILES for N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide is CC(C)NCCOCCOCCOCCNC(=O)Cc1ccc(SSCOCCCCOC(C)S)cc1.

What is the InChIKey of N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide?

The InChIKey is HYJICWLBLXUGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O6S3/c1-22(2)27-10-14-30-16-18-32-19-17-31-15-11-28-26(29)20-24-6-8-25(9-7-24)37-36-21-33-12-4-5-13-34-23(3)35/h6-9,22-23,27,35H,4-5,10-21H2,1-3H3,(H,28,29).

What are the key properties of N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide?

N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide has a molecular weight of 578.86 g/mol, XLogP of 4.18, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[4-(1-sulfanylethoxy)butoxymethyldisulfanyl]phenyl]acetamide is sourced from PubChem (CID 170184380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).