6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane

C32H48N2O11 — CID 145416134

About 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane

6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane (PubChem CID 145416134) has the molecular formula C32H48N2O11 and a molecular weight of 636.74 g/mol. Its IUPAC name is 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
• PubChem CID: 145416134
• Molecular Formula: C32H48N2O11
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.33
• IUPAC Name: 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane
• SMILES: CC.CC.CC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)cc1OCCCNC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C28H36N2O11.2C2H6/c1-18(31)39-17-19-7-8-21(40-27-15-20(32)14-23(41-27)28(36)37)16-22(19)38-13-5-11-29-24(33)6-3-2-4-12-30-25(34)9-10-26(30)35;2*1-2/h7-10,16,20,23,27,32H,2-6,11-15,17H2,1H3,(H,29,33)(H,36,37);2*1-2H3
• InChIKey: KIGMTZKQLFNMSB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 178.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane?

The IUPAC name of 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane (CID 145416134) is 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane.

What is the SMILES notation for 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane?

The canonical SMILES for 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane is CC.CC.CC(=O)OCc1ccc(OC2CC(O)CC(C(=O)O)O2)cc1OCCCNC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane?

The InChIKey is KIGMTZKQLFNMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O11.2C2H6/c1-18(31)39-17-19-7-8-21(40-27-15-20(32)14-23(41-27)28(36)37)16-22(19)38-13-5-11-29-24(33)6-3-2-4-12-30-25(34)9-10-26(30)35;2*1-2/h7-10,16,20,23,27,32H,2-6,11-15,17H2,1H3,(H,29,33)(H,36,37);2*1-2H3.

What are the key properties of 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane?

6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane has a molecular weight of 636.74 g/mol, XLogP of 3.50, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(acetyloxymethyl)-3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]phenoxy]-4-hydroxyoxane-2-carboxylic acid;ethane is sourced from PubChem (CID 145416134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).