(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C25H42N4O9S — CID 87428859

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 87428859) has the molecular formula C25H42N4O9S and a molecular weight of 574.70 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 87428859
• Molecular Formula: C25H42N4O9S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.27
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C[C@@H]1NC(=S)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C25H42N4O9S/c1-19-20(28-25(39)27-19)5-3-2-4-6-21(30)26-10-12-35-14-16-37-18-17-36-15-13-34-11-9-24(33)38-29-22(31)7-8-23(29)32/h19-20H,2-18H2,1H3,(H,26,30)(H2,27,28,39)/t19-,20+/m0/s1
• InChIKey: RWFJQUJSLJQXQZ-VQTJNVASSA-N
• XLogP: 0.35
• TPSA: 153.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	0.35
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 87428859) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is C[C@@H]1NC(=S)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is RWFJQUJSLJQXQZ-VQTJNVASSA-N. The full InChI is InChI=1S/C25H42N4O9S/c1-19-20(28-25(39)27-19)5-3-2-4-6-21(30)26-10-12-35-14-16-37-18-17-36-15-13-34-11-9-24(33)38-29-22(31)7-8-23(29)32/h19-20H,2-18H2,1H3,(H,26,30)(H2,27,28,39)/t19-,20+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 574.70 g/mol, XLogP of 0.35, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[6-[(4R,5S)-5-methyl-2-sulfanylideneimidazolidin-4-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 87428859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).