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

C29H38N4O16S — CID 166966452

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

6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 166966452) has the molecular formula C29H38N4O16S and a molecular weight of 730.70 g/mol. Its IUPAC name is 6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 166966452
• Molecular Formula: C29H38N4O16S
• Molecular Weight: 730.70 g/mol
• Exact Mass: 730.20
• IUPAC Name: 6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CNC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)cc1OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C29H38N4O16S/c1-30-29(41)47-15-17-2-3-19(48-26-13-18(34)12-22(49-26)28(39)40)14-21(17)46-11-10-45-9-7-31-27(38)20(16-50(42,43)44)32-23(35)6-8-33-24(36)4-5-25(33)37/h2-5,14,18,20,22,26,34H,6-13,15-16H2,1H3,(H,30,41)(H,31,38)(H,32,35)(H,39,40)(H,42,43,44)
• InChIKey: BETGZNPMCANOOQ-UHFFFAOYSA-N
• XLogP: -1.93
• TPSA: 282.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.70
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 166966452) is 6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is BETGZNPMCANOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O16S/c1-30-29(41)47-15-17-2-3-19(48-26-13-18(34)12-22(49-26)28(39)40)14-21(17)46-11-10-45-9-7-31-27(38)20(16-50(42,43)44)32-23(35)6-8-33-24(36)4-5-25(33)37/h2-5,14,18,20,22,26,34H,6-13,15-16H2,1H3,(H,30,41)(H,31,38)(H,32,35)(H,39,40)(H,42,43,44).

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

6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 730.70 g/mol, XLogP of -1.93, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]-4-(methylcarbamoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166966452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).