1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C19H19N3O14S2 — CID 101196510

About 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 101196510) has the molecular formula C19H19N3O14S2 and a molecular weight of 577.50 g/mol. Its IUPAC name is 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
• PubChem CID: 101196510
• Molecular Formula: C19H19N3O14S2
• Molecular Weight: 577.50 g/mol
• Exact Mass: 577.03
• IUPAC Name: 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
• SMILES: O=C(CN(CC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)Cc1ccccc1)ON1C(=O)CC(S(=O)(=O)O)C1=O
• InChI: InChI=1S/C19H19N3O14S2/c23-14-6-12(37(29,30)31)18(27)21(14)35-16(25)9-20(8-11-4-2-1-3-5-11)10-17(26)36-22-15(24)7-13(19(22)28)38(32,33)34/h1-5,12-13H,6-10H2,(H,29,30,31)(H,32,33,34)
• InChIKey: RGGZDAUFCYUDFP-UHFFFAOYSA-N
• XLogP: -2.56
• TPSA: 239.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.50
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The IUPAC name of 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 101196510) is 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

What is the SMILES notation for 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The canonical SMILES for 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CN(CC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O)Cc1ccccc1)ON1C(=O)CC(S(=O)(=O)O)C1=O.

What is the InChIKey of 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?

The InChIKey is RGGZDAUFCYUDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O14S2/c23-14-6-12(37(29,30)31)18(27)21(14)35-16(25)9-20(8-11-4-2-1-3-5-11)10-17(26)36-22-15(24)7-13(19(22)28)38(32,33)34/h1-5,12-13H,6-10H2,(H,29,30,31)(H,32,33,34).

What are the key properties of 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?

1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 577.50 g/mol, XLogP of -2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[benzyl-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy-2-oxoethyl]amino]acetyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 101196510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).