1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate

C23H38N2O6 — CID 121247804

IUPAC1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate
SMILESCOC(=O)C(CC(C)N1CCCC1=O)C(CC(C)N1CCCC1=O)C(=O)OCC(C)C
InChIInChI=1S/C23H38N2O6/c1-15(2)14-31-23(29)19(13-17(4)25-11-7-9-21(25)27)18(22(28)30-5)12-16(3)24-10-6-8-20(24)26/h15-19H,6-14H2,1-5H3
InChIKeyPWCYNFWABYEBID-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.39
Rot. Bonds11

About 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate

1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate (PubChem CID 121247804) has the molecular formula C23H38N2O6 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate
PubChem CID121247804
Molecular FormulaC23H38N2O6
Molecular Weight438.57 g/mol
Exact Mass438.27
IUPAC Name1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate
SMILESCOC(=O)C(CC(C)N1CCCC1=O)C(CC(C)N1CCCC1=O)C(=O)OCC(C)C
InChIInChI=1S/C23H38N2O6/c1-15(2)14-31-23(29)19(13-17(4)25-11-7-9-21(25)27)18(22(28)30-5)12-16(3)24-10-6-8-20(24)26/h15-19H,6-14H2,1-5H3
InChIKeyPWCYNFWABYEBID-UHFFFAOYSA-N
XLogP2.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate?
The IUPAC name of 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate (CID 121247804) is 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate is COC(=O)C(CC(C)N1CCCC1=O)C(CC(C)N1CCCC1=O)C(=O)OCC(C)C.
What is the InChIKey of 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate?
The InChIKey is PWCYNFWABYEBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O6/c1-15(2)14-31-23(29)19(13-17(4)25-11-7-9-21(25)27)18(22(28)30-5)12-16(3)24-10-6-8-20(24)26/h15-19H,6-14H2,1-5H3.
What are the key properties of 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate?
1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate has a molecular weight of 438.57 g/mol, XLogP of 2.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2-methylpropyl) 2,3-bis[2-(2-oxopyrrolidin-1-yl)propyl]butanedioate is sourced from PubChem (CID 121247804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).