N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C24H34F3N5O4 — CID 162479306

IUPACN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC1(CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(C#N)CC2CC3(CC3)NC2=O)CC1
InChIInChI=1S/C24H34F3N5O4/c1-21(2,3)16(31-20(36)24(25,26)27)19(35)30-15(11-22(4)5-6-22)18(34)29-14(12-28)9-13-10-23(7-8-23)32-17(13)33/h13-16H,5-11H2,1-4H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)
InChIKeyWHZQGRQGAHSSGA-UHFFFAOYSA-N
MW513.56 g/mol
LogP1.82
Rot. Bonds9

About N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 162479306) has the molecular formula C24H34F3N5O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound NameN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID162479306
Molecular FormulaC24H34F3N5O4
Molecular Weight513.56 g/mol
Exact Mass513.26
IUPAC NameN-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCC1(CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(C#N)CC2CC3(CC3)NC2=O)CC1
InChIInChI=1S/C24H34F3N5O4/c1-21(2,3)16(31-20(36)24(25,26)27)19(35)30-15(11-22(4)5-6-22)18(34)29-14(12-28)9-13-10-23(7-8-23)32-17(13)33/h13-16H,5-11H2,1-4H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33)
InChIKeyWHZQGRQGAHSSGA-UHFFFAOYSA-N
XLogP1.82
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[[(1S)-1-cyano-2-[(6S)-5-oxo-4-azaspiro[2.5]octan-6-yl]ethyl]amino]-3-(2,2-difluorocyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166494936
N-[1-[[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 168834305
N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanamide
CID 167482053
(2S)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[(2R)-1-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]pentanamide
CID 166840380
2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethyl-N-[1-methylimino-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propan-2-yl]pentanamide
CID 167229683
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166840326
(2R,5S)-5-tert-butyl-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-8,8,8-trifluoro-2-[(1-methylcyclopropyl)methyl]-4,7-dioxooctanamide
CID 163680501
2-acetamido-N-[1-[[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 163685105
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466557
N-[(1S)-1-cyano-2-(2-oxopiperidin-3-yl)ethyl]-2-[[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4,4-dimethylpentanamide
CID 175458093
(2S)-2-tert-butyl-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(2,2-difluoro-1-methylcyclopropyl)-1-oxopropan-2-yl]-5,5,5-trifluoro-4-oxopentanamide
CID 163743162
(2S)-2-acetamido-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 163476419

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 162479306) is N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CC1(CC(NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C(=O)NC(C#N)CC2CC3(CC3)NC2=O)CC1.
What is the InChIKey of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is WHZQGRQGAHSSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N5O4/c1-21(2,3)16(31-20(36)24(25,26)27)19(35)30-15(11-22(4)5-6-22)18(34)29-14(12-28)9-13-10-23(7-8-23)32-17(13)33/h13-16H,5-11H2,1-4H3,(H,29,34)(H,30,35)(H,31,36)(H,32,33).
What are the key properties of N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 513.56 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]amino]-3-(1-methylcyclopropyl)-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 162479306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).