6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H39N3O13 — CID 175628455

About 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 175628455) has the molecular formula C29H39N3O13 and a molecular weight of 637.64 g/mol. Its IUPAC name is 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 175628455
• Molecular Formula: C29H39N3O13
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.25
• IUPAC Name: 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC1CC(=O)N(CCC(=O)NCCC(=O)Nc2cc(COC(=O)C(C)C)ccc2OC2OC(C(=O)O)C(O)C(O)C2O)C1=O
• InChI: InChI=1S/C29H39N3O13/c1-4-16-12-21(35)32(26(16)39)10-8-19(33)30-9-7-20(34)31-17-11-15(13-43-28(42)14(2)3)5-6-18(17)44-29-24(38)22(36)23(37)25(45-29)27(40)41/h5-6,11,14,16,22-25,29,36-38H,4,7-10,12-13H2,1-3H3,(H,30,33)(H,31,34)(H,40,41)
• InChIKey: SKWSNNOHTFHEJX-UHFFFAOYSA-N
• XLogP: -0.72
• TPSA: 238.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 175628455) is 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC1CC(=O)N(CCC(=O)NCCC(=O)Nc2cc(COC(=O)C(C)C)ccc2OC2OC(C(=O)O)C(O)C(O)C2O)C1=O.

What is the InChIKey of 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is SKWSNNOHTFHEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O13/c1-4-16-12-21(35)32(26(16)39)10-8-19(33)30-9-7-20(34)31-17-11-15(13-43-28(42)14(2)3)5-6-18(17)44-29-24(38)22(36)23(37)25(45-29)27(40)41/h5-6,11,14,16,22-25,29,36-38H,4,7-10,12-13H2,1-3H3,(H,30,33)(H,31,34)(H,40,41).

What are the key properties of 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 637.64 g/mol, XLogP of -0.72, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoylamino]-4-(2-methylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 175628455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).