6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C26H33N3O12 — CID 166923183

About 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 166923183) has the molecular formula C26H33N3O12 and a molecular weight of 579.56 g/mol. Its IUPAC name is 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 166923183
• Molecular Formula: C26H33N3O12
• Molecular Weight: 579.56 g/mol
• Exact Mass: 579.21
• IUPAC Name: 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CNC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)cc1OCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C26H33N3O12/c1-27-26(36)39-15-16-2-3-18(40-24-13-17(30)12-20(41-24)25(34)35)14-19(16)38-11-10-37-9-7-28-21(31)6-8-29-22(32)4-5-23(29)33/h2-5,14,17,20,24,30H,6-13,15H2,1H3,(H,27,36)(H,28,31)(H,34,35)
• InChIKey: AVNZGFLPJCSUMB-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 199.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.56
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 166923183) is 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is CNC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)cc1OCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is AVNZGFLPJCSUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O12/c1-27-26(36)39-15-16-2-3-18(40-24-13-17(30)12-20(41-24)25(34)35)14-19(16)38-11-10-37-9-7-28-21(31)6-8-29-22(32)4-5-23(29)33/h2-5,14,17,20,24,30H,6-13,15H2,1H3,(H,27,36)(H,28,31)(H,34,35).

What are the key properties of 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?

6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 579.56 g/mol, XLogP of -0.30, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166923183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).