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

C36H49N3O13 — CID 171065691

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

6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 171065691) has the molecular formula C36H49N3O13 and a molecular weight of 731.80 g/mol. Its IUPAC name is 6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 171065691
• Molecular Formula: C36H49N3O13
• Molecular Weight: 731.80 g/mol
• Exact Mass: 731.33
• IUPAC Name: 6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: O=C(CCOCCOCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)C2CCCCCCC2)ccc1OC1CC(O)CC(C(=O)O)O1
• InChI: InChI=1S/C36H49N3O13/c40-26-21-29(35(45)46)52-34(22-26)51-28-9-8-24(23-50-36(47)25-6-4-2-1-3-5-7-25)20-27(28)38-31(42)12-14-37-30(41)13-16-48-18-19-49-17-15-39-32(43)10-11-33(39)44/h8-11,20,25-26,29,34,40H,1-7,12-19,21-23H2,(H,37,41)(H,38,42)(H,45,46)
• InChIKey: YYRPSTQXOBARNW-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 216.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.80
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 171065691) is 6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for 6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is O=C(CCOCCOCCN1C(=O)C=CC1=O)NCCC(=O)Nc1cc(COC(=O)C2CCCCCCC2)ccc1OC1CC(O)CC(C(=O)O)O1.

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

The InChIKey is YYRPSTQXOBARNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O13/c40-26-21-29(35(45)46)52-34(22-26)51-28-9-8-24(23-50-36(47)25-6-4-2-1-3-5-7-25)20-27(28)38-31(42)12-14-37-30(41)13-16-48-18-19-49-17-15-39-32(43)10-11-33(39)44/h8-11,20,25-26,29,34,40H,1-7,12-19,21-23H2,(H,37,41)(H,38,42)(H,45,46).

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

6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 731.80 g/mol, XLogP of 2.21, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(cyclooctanecarbonyloxymethyl)-2-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171065691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).