2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide

C24H38F5N3O5 — CID 20687776

IUPAC2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide
SMILESCC(NC(=O)C(CC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C)CC(=O)N(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H38F5N3O5/c1-13(19(36)23(25,26)24(27,28)29)30-20(37)14(11-17(35)32(8)9)10-15(33)18(22(5,6)7)31-16(34)12-21(2,3)4/h13-14,18H,10-12H2,1-9H3,(H,30,37)(H,31,34)
InChIKeyASUCDECMEITKAN-UHFFFAOYSA-N
MW543.57 g/mol
LogP3.28
Rot. Bonds11

About 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide

2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide (PubChem CID 20687776) has the molecular formula C24H38F5N3O5 and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide.

Molecular Properties

Compound Name2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide
PubChem CID20687776
Molecular FormulaC24H38F5N3O5
Molecular Weight543.57 g/mol
Exact Mass543.27
IUPAC Name2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide
SMILESCC(NC(=O)C(CC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C)CC(=O)N(C)C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H38F5N3O5/c1-13(19(36)23(25,26)24(27,28)29)30-20(37)14(11-17(35)32(8)9)10-15(33)18(22(5,6)7)31-16(34)12-21(2,3)4/h13-14,18H,10-12H2,1-9H3,(H,30,37)(H,31,34)
InChIKeyASUCDECMEITKAN-UHFFFAOYSA-N
XLogP3.28
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide?
The IUPAC name of 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide (CID 20687776) is 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide.
What is the SMILES notation for 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide?
The canonical SMILES for 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide is CC(NC(=O)C(CC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C)CC(=O)N(C)C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide?
The InChIKey is ASUCDECMEITKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F5N3O5/c1-13(19(36)23(25,26)24(27,28)29)30-20(37)14(11-17(35)32(8)9)10-15(33)18(22(5,6)7)31-16(34)12-21(2,3)4/h13-14,18H,10-12H2,1-9H3,(H,30,37)(H,31,34).
What are the key properties of 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide?
2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide has a molecular weight of 543.57 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylbutanoylamino)-4,4-dimethyl-2-oxopentyl]-N',N'-dimethyl-N-(4,4,5,5,5-pentafluoro-3-oxopentan-2-yl)butanediamide is sourced from PubChem (CID 20687776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).