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

C28H35N3O16S — CID 146428303

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

6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 146428303) has the molecular formula C28H35N3O16S and a molecular weight of 701.66 g/mol. Its IUPAC name is 6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 146428303
• Molecular Formula: C28H35N3O16S
• Molecular Weight: 701.66 g/mol
• Exact Mass: 701.17
• IUPAC Name: 6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)cc1OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C28H35N3O16S/c1-16(32)45-14-17-2-3-19(46-26-11-18(33)10-22(47-26)28(38)39)12-21(17)44-9-8-43-7-6-29-27(37)20(15-48(40,41)42)30-23(34)13-31-24(35)4-5-25(31)36/h2-5,12,18,20,22,26,33H,6-11,13-15H2,1H3,(H,29,37)(H,30,34)(H,38,39)(H,40,41,42)
• InChIKey: YYYBIZRQEZEJQO-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 270.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.66
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	5
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-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 146428303) is 6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for 6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)cc1OCCOCCNC(=O)C(CS(=O)(=O)O)NC(=O)CN1C(=O)C=CC1=O.

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

The InChIKey is YYYBIZRQEZEJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O16S/c1-16(32)45-14-17-2-3-19(46-26-11-18(33)10-22(47-26)28(38)39)12-21(17)44-9-8-43-7-6-29-27(37)20(15-48(40,41)42)30-23(34)13-31-24(35)4-5-25(31)36/h2-5,12,18,20,22,26,33H,6-11,13-15H2,1H3,(H,29,37)(H,30,34)(H,38,39)(H,40,41,42).

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

6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 701.66 g/mol, XLogP of -2.11, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(acetyloxymethyl)-3-[2-[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-sulfopropanoyl]amino]ethoxy]ethoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146428303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).