6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H41N3O13 — CID 59816527

About 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 59816527) has the molecular formula C31H41N3O13 and a molecular weight of 663.68 g/mol. Its IUPAC name is 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 59816527
• Molecular Formula: C31H41N3O13
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.26
• IUPAC Name: 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)OCc1ccc(OC(C)(C)C2OC(C(=O)O)C(O)C(O)C2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C31H41N3O13/c1-17(35)45-16-18-8-9-20(47-31(2,3)29-27(42)25(40)26(41)28(46-29)30(43)44)19(15-18)33-22(37)12-13-32-21(36)7-5-4-6-14-34-23(38)10-11-24(34)39/h8-11,15,25-29,40-42H,4-7,12-14,16H2,1-3H3,(H,32,36)(H,33,37)(H,43,44)
• InChIKey: OCIHAZGRRPSUMG-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 238.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	6
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-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 59816527) is 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)OCc1ccc(OC(C)(C)C2OC(C(=O)O)C(O)C(O)C2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.

What is the InChIKey of 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is OCIHAZGRRPSUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O13/c1-17(35)45-16-18-8-9-20(47-31(2,3)29-27(42)25(40)26(41)28(46-29)30(43)44)19(15-18)33-22(37)12-13-32-21(36)7-5-4-6-14-34-23(38)10-11-24(34)39/h8-11,15,25-29,40-42H,4-7,12-14,16H2,1-3H3,(H,32,36)(H,33,37)(H,43,44).

What are the key properties of 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 663.68 g/mol, XLogP of -0.23, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-(acetyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 59816527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).