5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid

C20H35F2N3O5 — CID 20766342

About 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid

5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid (PubChem CID 20766342) has the molecular formula C20H35F2N3O5 and a molecular weight of 435.51 g/mol. Its IUPAC name is 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid.

Molecular Properties

• Compound Name: 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
• PubChem CID: 20766342
• Molecular Formula: C20H35F2N3O5
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.25
• IUPAC Name: 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
• SMILES: CCC(C)C(NC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O
• InChI: InChI=1S/C20H35F2N3O5/c1-7-12(6)16(23-11(4)5)19(28)25-14(8-10(2)3)18(27)24-13(9-15(21)22)17(26)20(29)30/h10-16,23H,7-9H2,1-6H3,(H,24,27)(H,25,28)(H,29,30)
• InChIKey: KKGODPNTTQJHEN-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 124.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The IUPAC name of 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid (CID 20766342) is 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid.

What is the SMILES notation for 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The canonical SMILES for 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid is CCC(C)C(NC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O.

What is the InChIKey of 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

The InChIKey is KKGODPNTTQJHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F2N3O5/c1-7-12(6)16(23-11(4)5)19(28)25-14(8-10(2)3)18(27)24-13(9-15(21)22)17(26)20(29)30/h10-16,23H,7-9H2,1-6H3,(H,24,27)(H,25,28)(H,29,30).

What are the key properties of 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid?

5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid has a molecular weight of 435.51 g/mol, XLogP of 1.72, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-3-[[4-methyl-2-[[3-methyl-2-(propan-2-ylamino)pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid is sourced from PubChem (CID 20766342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).