2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide

C26H48F2N4O5 — CID 88610199

About 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide

2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide (PubChem CID 88610199) has the molecular formula C26H48F2N4O5 and a molecular weight of 534.69 g/mol. Its IUPAC name is 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide
• PubChem CID: 88610199
• Molecular Formula: C26H48F2N4O5
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.36
• IUPAC Name: 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide
• SMILES: CC(C)CC(=O)NC(C(=O)NC(CC(C)C)C(O)C(F)(F)CNC(=O)C(C)(N)C(=O)CC(C)C)C(C)C
• InChI: InChI=1S/C26H48F2N4O5/c1-14(2)10-18(31-23(36)21(17(7)8)32-20(34)12-16(5)6)22(35)26(27,28)13-30-24(37)25(9,29)19(33)11-15(3)4/h14-18,21-22,35H,10-13,29H2,1-9H3,(H,30,37)(H,31,36)(H,32,34)
• InChIKey: JDIIJMAZXUFJFD-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 150.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide?

The IUPAC name of 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide (CID 88610199) is 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide.

What is the SMILES notation for 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide?

The canonical SMILES for 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide is CC(C)CC(=O)NC(C(=O)NC(CC(C)C)C(O)C(F)(F)CNC(=O)C(C)(N)C(=O)CC(C)C)C(C)C.

What is the InChIKey of 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide?

The InChIKey is JDIIJMAZXUFJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48F2N4O5/c1-14(2)10-18(31-23(36)21(17(7)8)32-20(34)12-16(5)6)22(35)26(27,28)13-30-24(37)25(9,29)19(33)11-15(3)4/h14-18,21-22,35H,10-13,29H2,1-9H3,(H,30,37)(H,31,36)(H,32,34).

What are the key properties of 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide?

2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide has a molecular weight of 534.69 g/mol, XLogP of 2.15, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2,2-difluoro-3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptyl]-2,5-dimethyl-3-oxohexanamide is sourced from PubChem (CID 88610199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).