2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide

C26H46F2N4O5 — CID 54508335

About 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide

2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide (PubChem CID 54508335) has the molecular formula C26H46F2N4O5 and a molecular weight of 532.67 g/mol. Its IUPAC name is 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide
• PubChem CID: 54508335
• Molecular Formula: C26H46F2N4O5
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.34
• IUPAC Name: 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide
• SMILES: CC(C)CCNC(=O)C(C)NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
• InChI: InChI=1S/C26H46F2N4O5/c1-14(2)10-11-29-23(35)18(9)30-25(37)26(27,28)22(34)19(12-15(3)4)31-24(36)21(17(7)8)32-20(33)13-16(5)6/h14-19,21H,10-13H2,1-9H3,(H,29,35)(H,30,37)(H,31,36)(H,32,33)
• InChIKey: YHIBXADMHAGTHZ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide?

The IUPAC name of 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide (CID 54508335) is 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide.

What is the SMILES notation for 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide?

The canonical SMILES for 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide is CC(C)CCNC(=O)C(C)NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C.

What is the InChIKey of 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide?

The InChIKey is YHIBXADMHAGTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46F2N4O5/c1-14(2)10-11-29-23(35)18(9)30-25(37)26(27,28)22(34)19(12-15(3)4)31-24(36)21(17(7)8)32-20(33)13-16(5)6/h14-19,21H,10-13H2,1-9H3,(H,29,35)(H,30,37)(H,31,36)(H,32,33).

What are the key properties of 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide?

2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide has a molecular weight of 532.67 g/mol, XLogP of 2.58, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-6-methyl-N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-3-oxoheptanamide is sourced from PubChem (CID 54508335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).