N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide

C24H38F3N5O4 — CID 166494715

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(C#N)CC1CC(C)(C)NC1=O
InChIInChI=1S/C24H38F3N5O4/c1-21(2,3)11-15(30-19(35)16(22(4,5)6)31-20(36)24(25,26)27)18(34)29-14(12-28)9-13-10-23(7,8)32-17(13)33/h13-16H,9-11H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)
InChIKeyYNZMBHRRGSBHQU-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.31
Rot. Bonds8

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide (PubChem CID 166494715) has the molecular formula C24H38F3N5O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
PubChem CID166494715
Molecular FormulaC24H38F3N5O4
Molecular Weight517.59 g/mol
Exact Mass517.29
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
SMILESCC(C)(C)CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(C#N)CC1CC(C)(C)NC1=O
InChIInChI=1S/C24H38F3N5O4/c1-21(2,3)11-15(30-19(35)16(22(4,5)6)31-20(36)24(25,26)27)18(34)29-14(12-28)9-13-10-23(7,8)32-17(13)33/h13-16H,9-11H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)
InChIKeyYNZMBHRRGSBHQU-UHFFFAOYSA-N
XLogP2.31
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide with MolForge

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Related Compounds

N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-1-methylcyclohexanecarboxamide
CID 44560268
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 163362007
WO2021250648, Example 12
CID 162396381
WO2021250648, Example 80
CID 162396444
US11351149, Example 77
CID 165112402
(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 168679328
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-methylamino]-4-methylpentanamide
CID 167213807
(6S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 168870655
WO2021250648, Example 77
CID 162396441
WO2021250648, Example 29
CID 162396396
WO2021250648, Example 31
CID 162396398
US11351149, Example 31
CID 163283245

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide (CID 166494715) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide is CC(C)(C)CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(C#N)CC1CC(C)(C)NC1=O.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide?
The InChIKey is YNZMBHRRGSBHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F3N5O4/c1-21(2,3)11-15(30-19(35)16(22(4,5)6)31-20(36)24(25,26)27)18(34)29-14(12-28)9-13-10-23(7,8)32-17(13)33/h13-16H,9-11H2,1-8H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33).
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide has a molecular weight of 517.59 g/mol, XLogP of 2.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 166494715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).