tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C30H39N5O10S2 — CID 171647558

About tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 171647558) has the molecular formula C30H39N5O10S2 and a molecular weight of 693.80 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 171647558
• Molecular Formula: C30H39N5O10S2
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.21
• IUPAC Name: tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)c1cc(-c2cnc(S(C)(=O)=O)nc2)cc(-c2cnc(S(C)(=O)=O)nc2)c1
• InChI: InChI=1S/C30H39N5O10S2/c1-30(2,3)45-26(36)6-8-42-10-12-44-13-11-43-9-7-31-27(37)23-15-21(24-17-32-28(33-18-24)46(4,38)39)14-22(16-23)25-19-34-29(35-20-25)47(5,40)41/h14-20H,6-13H2,1-5H3,(H,31,37)
• InChIKey: ITPQSKUZDJOSIT-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 202.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 171647558) is tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)c1cc(-c2cnc(S(C)(=O)=O)nc2)cc(-c2cnc(S(C)(=O)=O)nc2)c1.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ITPQSKUZDJOSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O10S2/c1-30(2,3)45-26(36)6-8-42-10-12-44-13-11-43-9-7-31-27(37)23-15-21(24-17-32-28(33-18-24)46(4,38)39)14-22(16-23)25-19-34-29(35-20-25)47(5,40)41/h14-20H,6-13H2,1-5H3,(H,31,37).

What are the key properties of tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 693.80 g/mol, XLogP of 1.92, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171647558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).