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

C25H40F3N5O4 — CID 167229683

About 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

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 (PubChem CID 167229683) has the molecular formula C25H40F3N5O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167229683
• Molecular Formula: C25H40F3N5O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.30
• IUPAC Name: 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
• SMILES: C/N=C/C(CC1CC2(CC2)NC1=O)NC(=O)C(CC(C)(C)C)NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C25H40F3N5O4/c1-22(2,3)12-16(31-20(36)17(23(4,5)6)32-21(37)25(26,27)28)19(35)30-15(13-29-7)10-14-11-24(8-9-24)33-18(14)34/h13-17H,8-12H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)(H,33,34)/b29-13+
• InChIKey: CAUCFACGXDSPBP-VFLNYLIXSA-N
• XLogP: 2.24
• TPSA: 128.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C/N=C/C(CC1CC2(CC2)NC1=O)NC(=O)C(CC(C)(C)C)NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C.

What is the InChIKey of 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?

The InChIKey is CAUCFACGXDSPBP-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H40F3N5O4/c1-22(2,3)12-16(31-20(36)17(23(4,5)6)32-21(37)25(26,27)28)19(35)30-15(13-29-7)10-14-11-24(8-9-24)33-18(14)34/h13-17H,8-12H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)(H,33,34)/b29-13+.

What are the key properties of 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?

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 has a molecular weight of 531.62 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167229683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).