N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide

C25H40N4O6S2 — CID 165135915

About N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide

N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide (PubChem CID 165135915) has the molecular formula C25H40N4O6S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide
• PubChem CID: 165135915
• Molecular Formula: C25H40N4O6S2
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.24
• IUPAC Name: N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide
• SMILES: CNCCOCCOCCOCCNC(=O)Cc1ccc(SSCONC(=O)NCC#CC(C)C)cc1
• InChI: InChI=1S/C25H40N4O6S2/c1-21(2)5-4-10-28-25(31)29-35-20-36-37-23-8-6-22(7-9-23)19-24(30)27-12-14-33-16-18-34-17-15-32-13-11-26-3/h6-9,21,26H,10-20H2,1-3H3,(H,27,30)(H2,28,29,31)
• InChIKey: PVXJTPFHFPWXEB-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 119.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide?

The IUPAC name of N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide (CID 165135915) is N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide?

The canonical SMILES for N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide is CNCCOCCOCCOCCNC(=O)Cc1ccc(SSCONC(=O)NCC#CC(C)C)cc1.

What is the InChIKey of N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide?

The InChIKey is PVXJTPFHFPWXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6S2/c1-21(2)5-4-10-28-25(31)29-35-20-36-37-23-8-6-22(7-9-23)19-24(30)27-12-14-33-16-18-34-17-15-32-13-11-26-3/h6-9,21,26H,10-20H2,1-3H3,(H,27,30)(H2,28,29,31).

What are the key properties of N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide?

N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide has a molecular weight of 556.75 g/mol, XLogP of 2.20, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2-[4-[(4-methylpent-2-ynylcarbamoylamino)oxymethyldisulfanyl]phenyl]acetamide is sourced from PubChem (CID 165135915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).