1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate

C31H54N2O6 — CID 121244422

IUPAC1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate
SMILESCC(C)OC(=O)C(CC(C(C)C)N1CCCC1=O)C(CC(C(C)C)N1CCCC1=O)C(=O)OCC(C)C(C)C
InChIInChI=1S/C31H54N2O6/c1-19(2)23(9)18-38-30(36)24(16-26(20(3)4)32-14-10-12-28(32)34)25(31(37)39-22(7)8)17-27(21(5)6)33-15-11-13-29(33)35/h19-27H,10-18H2,1-9H3
InChIKeyPBTJPPWDWVKDIC-UHFFFAOYSA-N
MW550.78 g/mol
LogP5.08
Rot. Bonds15

About 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate

1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate (PubChem CID 121244422) has the molecular formula C31H54N2O6 and a molecular weight of 550.78 g/mol. Its IUPAC name is 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate.

Molecular Properties

Compound Name1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate
PubChem CID121244422
Molecular FormulaC31H54N2O6
Molecular Weight550.78 g/mol
Exact Mass550.40
IUPAC Name1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate
SMILESCC(C)OC(=O)C(CC(C(C)C)N1CCCC1=O)C(CC(C(C)C)N1CCCC1=O)C(=O)OCC(C)C(C)C
InChIInChI=1S/C31H54N2O6/c1-19(2)23(9)18-38-30(36)24(16-26(20(3)4)32-14-10-12-28(32)34)25(31(37)39-22(7)8)17-27(21(5)6)33-15-11-13-29(33)35/h19-27H,10-18H2,1-9H3
InChIKeyPBTJPPWDWVKDIC-UHFFFAOYSA-N
XLogP5.08
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate?
The IUPAC name of 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate (CID 121244422) is 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate.
What is the SMILES notation for 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate?
The canonical SMILES for 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate is CC(C)OC(=O)C(CC(C(C)C)N1CCCC1=O)C(CC(C(C)C)N1CCCC1=O)C(=O)OCC(C)C(C)C.
What is the InChIKey of 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate?
The InChIKey is PBTJPPWDWVKDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2O6/c1-19(2)23(9)18-38-30(36)24(16-26(20(3)4)32-14-10-12-28(32)34)25(31(37)39-22(7)8)17-27(21(5)6)33-15-11-13-29(33)35/h19-27H,10-18H2,1-9H3.
What are the key properties of 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate?
1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate has a molecular weight of 550.78 g/mol, XLogP of 5.08, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3-dimethylbutyl) 4-O-propan-2-yl 2,3-bis[3-methyl-2-(2-oxopyrrolidin-1-yl)butyl]butanedioate is sourced from PubChem (CID 121244422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).