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

C24H28N2O10 — CID 145415855

IUPAC6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(CCCNC(=O)CN2C(=O)C=CC2=O)cc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C24H28N2O10/c1-14(27)34-13-16-5-4-15(3-2-8-25-20(29)12-26-21(30)6-7-22(26)31)9-18(16)35-23-11-17(28)10-19(36-23)24(32)33/h4-7,9,17,19,23,28H,2-3,8,10-13H2,1H3,(H,25,29)(H,32,33)
InChIKeyDZUADTQMFJSIIA-UHFFFAOYSA-N
MW504.49 g/mol
LogP0.05
Rot. Bonds11

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

6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 145415855) has the molecular formula C24H28N2O10 and a molecular weight of 504.49 g/mol. Its IUPAC name is 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID145415855
Molecular FormulaC24H28N2O10
Molecular Weight504.49 g/mol
Exact Mass504.17
IUPAC Name6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(=O)OCc1ccc(CCCNC(=O)CN2C(=O)C=CC2=O)cc1OC1CC(O)CC(C(=O)O)O1
InChIInChI=1S/C24H28N2O10/c1-14(27)34-13-16-5-4-15(3-2-8-25-20(29)12-26-21(30)6-7-22(26)31)9-18(16)35-23-11-17(28)10-19(36-23)24(32)33/h4-7,9,17,19,23,28H,2-3,8,10-13H2,1H3,(H,25,29)(H,32,33)
InChIKeyDZUADTQMFJSIIA-UHFFFAOYSA-N
XLogP0.05
TPSA168.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 145415855) is 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(CCCNC(=O)CN2C(=O)C=CC2=O)cc1OC1CC(O)CC(C(=O)O)O1.
What is the InChIKey of 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is DZUADTQMFJSIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O10/c1-14(27)34-13-16-5-4-15(3-2-8-25-20(29)12-26-21(30)6-7-22(26)31)9-18(16)35-23-11-17(28)10-19(36-23)24(32)33/h4-7,9,17,19,23,28H,2-3,8,10-13H2,1H3,(H,25,29)(H,32,33).
What are the key properties of 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 504.49 g/mol, XLogP of 0.05, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(acetyloxymethyl)-5-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 145415855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).