(2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate

C19H26N2O8 — CID 90721858

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate
SMILESCC(C)(COC(C)(C)CN1C(=O)C=CC1=O)OCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H26N2O8/c1-18(2,11-20-13(22)5-6-14(20)23)28-12-19(3,4)27-10-9-17(26)29-21-15(24)7-8-16(21)25/h5-8,24-25H,9-12H2,1-4H3
InChIKeyYGIYRRRWXJRAPV-UHFFFAOYSA-N
MW410.42 g/mol
LogP0.76
Rot. Bonds10

About (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate

(2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate (PubChem CID 90721858) has the molecular formula C19H26N2O8 and a molecular weight of 410.42 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate
PubChem CID90721858
Molecular FormulaC19H26N2O8
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate
SMILESCC(C)(COC(C)(C)CN1C(=O)C=CC1=O)OCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H26N2O8/c1-18(2,11-20-13(22)5-6-14(20)23)28-12-19(3,4)27-10-9-17(26)29-21-15(24)7-8-16(21)25/h5-8,24-25H,9-12H2,1-4H3
InChIKeyYGIYRRRWXJRAPV-UHFFFAOYSA-N
XLogP0.76
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate (CID 90721858) is (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate is CC(C)(COC(C)(C)CN1C(=O)C=CC1=O)OCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate?
The InChIKey is YGIYRRRWXJRAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8/c1-18(2,11-20-13(22)5-6-14(20)23)28-12-19(3,4)27-10-9-17(26)29-21-15(24)7-8-16(21)25/h5-8,24-25H,9-12H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate has a molecular weight of 410.42 g/mol, XLogP of 0.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[1-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylpropan-2-yl]oxypropanoate is sourced from PubChem (CID 90721858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).