(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C40H48N2O12S2 — CID 139307165

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 139307165) has the molecular formula C40H48N2O12S2 and a molecular weight of 812.96 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 139307165
• Molecular Formula: C40H48N2O12S2
• Molecular Weight: 812.96 g/mol
• Exact Mass: 812.26
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1ccc(SCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2)cc1
• InChI: InChI=1S/C40H48N2O12S2/c1-29-3-11-34(12-4-29)55-27-33(28-56(48,49)35-13-5-30(2)6-14-35)39(46)31-7-9-32(10-8-31)40(47)41-18-20-51-22-24-53-26-25-52-23-21-50-19-17-38(45)54-42-36(43)15-16-37(42)44/h3-14,33H,15-28H2,1-2H3,(H,41,47)
• InChIKey: BTYFSGUQQFQJRW-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 180.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.96
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 139307165) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1ccc(SCC(CS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccc(C(=O)NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2)cc1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is BTYFSGUQQFQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O12S2/c1-29-3-11-34(12-4-29)55-27-33(28-56(48,49)35-13-5-30(2)6-14-35)39(46)31-7-9-32(10-8-31)40(47)41-18-20-51-22-24-53-26-25-52-23-21-50-19-17-38(45)54-42-36(43)15-16-37(42)44/h3-14,33H,15-28H2,1-2H3,(H,41,47).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 812.96 g/mol, XLogP of 4.16, 25 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfanylmethyl]-3-(4-methylphenyl)sulfonylpropanoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 139307165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).