(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate

C20H27N3O8 — CID 123555350

About (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate

(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate (PubChem CID 123555350) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate
• PubChem CID: 123555350
• Molecular Formula: C20H27N3O8
• Molecular Weight: 437.45 g/mol
• Exact Mass: 437.18
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate
• SMILES: CC(C)(COC(C)(C)CC(=O)On1c(O)ccc1O)NC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H27N3O8/c1-19(2,21-13(24)9-10-22-14(25)5-6-15(22)26)12-30-20(3,4)11-18(29)31-23-16(27)7-8-17(23)28/h5-8,27-28H,9-12H2,1-4H3,(H,21,24)
• InChIKey: NHQUTXOHFKHSDG-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 147.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.45
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate (CID 123555350) is (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate is CC(C)(COC(C)(C)CC(=O)On1c(O)ccc1O)NC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate?

The InChIKey is NHQUTXOHFKHSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-19(2,21-13(24)9-10-22-14(25)5-6-15(22)26)12-30-20(3,4)11-18(29)31-23-16(27)7-8-17(23)28/h5-8,27-28H,9-12H2,1-4H3,(H,21,24).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate?

(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate has a molecular weight of 437.45 g/mol, XLogP of 0.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate is sourced from PubChem (CID 123555350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).