2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate

C28H35N5O19S — CID 90867686

About 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate

2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate (PubChem CID 90867686) has the molecular formula C28H35N5O19S and a molecular weight of 777.67 g/mol. Its IUPAC name is 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate.

Molecular Properties

• Compound Name: 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate
• PubChem CID: 90867686
• Molecular Formula: C28H35N5O19S
• Molecular Weight: 777.67 g/mol
• Exact Mass: 777.16
• IUPAC Name: 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate
• SMILES: CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.CCC(=O)ON1C(=O)CCC1=O.CCN(CC(=O)ON1C(=O)CCC1=O)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C14H17N3O8.C7H9NO7S.C7H9NO4/c1-2-15(7-13(22)24-16-9(18)3-4-10(16)19)8-14(23)25-17-11(20)5-6-12(17)21;1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14;1-2-7(11)12-8-5(9)3-4-6(8)10/h2-8H2,1H3;4H,2-3H2,1H3,(H,12,13,14);2-4H2,1H3
• InChIKey: KOHHMKOWDIBDTG-UHFFFAOYSA-N
• XLogP: -2.60
• TPSA: 312.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.67
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate?

The IUPAC name of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate (CID 90867686) is 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate.

What is the SMILES notation for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate?

The canonical SMILES for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate is CCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.CCC(=O)ON1C(=O)CCC1=O.CCN(CC(=O)ON1C(=O)CCC1=O)CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate?

The InChIKey is KOHHMKOWDIBDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O8.C7H9NO7S.C7H9NO4/c1-2-15(7-13(22)24-16-9(18)3-4-10(16)19)8-14(23)25-17-11(20)5-6-12(17)21;1-2-6(10)15-8-5(9)3-4(7(8)11)16(12,13)14;1-2-7(11)12-8-5(9)3-4-6(8)10/h2-8H2,1H3;4H,2-3H2,1H3,(H,12,13,14);2-4H2,1H3.

What are the key properties of 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate?

2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate has a molecular weight of 777.67 g/mol, XLogP of -2.60, 12 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dioxo-1-propanoyloxypyrrolidine-3-sulfonic acid;(2,5-dioxopyrrolidin-1-yl) 2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-ethylamino]acetate;(2,5-dioxopyrrolidin-1-yl) propanoate is sourced from PubChem (CID 90867686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).