1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione

C22H28N2O8 — CID 1109836

IUPAC1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C[C@H](O)CCOc1ccc(OCC[C@@H](O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H28N2O8/c25-15(13-23-19(27)5-6-20(23)28)9-11-31-17-1-2-18(4-3-17)32-12-10-16(26)14-24-21(29)7-8-22(24)30/h1-4,15-16,25-26H,5-14H2/t15-,16-/m1/s1
InChIKeyGZKCRMBABXXVBX-HZPDHXFCSA-N
MW448.47 g/mol
LogP0.24
Rot. Bonds12

About 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione

1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione (PubChem CID 1109836) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione
PubChem CID1109836
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C[C@H](O)CCOc1ccc(OCC[C@@H](O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C22H28N2O8/c25-15(13-23-19(27)5-6-20(23)28)9-11-31-17-1-2-18(4-3-17)32-12-10-16(26)14-24-21(29)7-8-22(24)30/h1-4,15-16,25-26H,5-14H2/t15-,16-/m1/s1
InChIKeyGZKCRMBABXXVBX-HZPDHXFCSA-N
XLogP0.24
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione (CID 1109836) is 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C[C@H](O)CCOc1ccc(OCC[C@@H](O)CN2C(=O)CCC2=O)cc1.
What is the InChIKey of 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione?
The InChIKey is GZKCRMBABXXVBX-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H28N2O8/c25-15(13-23-19(27)5-6-20(23)28)9-11-31-17-1-2-18(4-3-17)32-12-10-16(26)14-24-21(29)7-8-22(24)30/h1-4,15-16,25-26H,5-14H2/t15-,16-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione?
1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione has a molecular weight of 448.47 g/mol, XLogP of 0.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-[(3R)-4-(2,5-dioxopyrrolidin-1-yl)-3-hydroxybutoxy]phenoxy]-2-hydroxybutyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1109836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).