tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C39H58N6O11S2 — CID 171647553

About tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 171647553) has the molecular formula C39H58N6O11S2 and a molecular weight of 851.06 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 171647553
• Molecular Formula: C39H58N6O11S2
• Molecular Weight: 851.06 g/mol
• Exact Mass: 850.36
• IUPAC Name: tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CSc1ncc(-c2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc(-c3cnc(SC)nc3)n2)cn1
• InChI: InChI=1S/C39H58N6O11S2/c1-39(2,3)56-35(46)6-8-48-10-12-50-14-16-52-18-20-54-22-23-55-21-19-53-17-15-51-13-11-49-9-7-40-36(47)30-24-33(31-26-41-37(57-4)42-27-31)45-34(25-30)32-28-43-38(58-5)44-29-32/h24-29H,6-23H2,1-5H3,(H,40,47)
• InChIKey: SCDALPHPQZCHKU-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 193.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.06
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 171647553) is tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CSc1ncc(-c2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C)cc(-c3cnc(SC)nc3)n2)cn1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is SCDALPHPQZCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N6O11S2/c1-39(2,3)56-35(46)6-8-48-10-12-50-14-16-52-18-20-54-22-23-55-21-19-53-17-15-51-13-11-49-9-7-40-36(47)30-24-33(31-26-41-37(57-4)42-27-31)45-34(25-30)32-28-43-38(58-5)44-29-32/h24-29H,6-23H2,1-5H3,(H,40,47).

What are the key properties of tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 851.06 g/mol, XLogP of 4.03, 32 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171647553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).