cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate

C29H28F4N2O5 — CID 71159889

About cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate

cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate (PubChem CID 71159889) has the molecular formula C29H28F4N2O5 and a molecular weight of 560.54 g/mol. Its IUPAC name is cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate
• PubChem CID: 71159889
• Molecular Formula: C29H28F4N2O5
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.19
• IUPAC Name: cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate
• SMILES: C[C@@H](CCCOc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC1CCCC1
• InChI: InChI=1S/C29H28F4N2O5/c1-16(29(38)40-18-6-2-3-7-18)5-4-12-39-19-14-23(32)26(24(33)15-19)35-25(36)11-10-21(28(35)34)27(37)20-9-8-17(30)13-22(20)31/h8-11,13-16,18H,2-7,12,34H2,1H3/t16-/m0/s1
• InChIKey: XLTLEPDAHHCPIE-INIZCTEOSA-N
• XLogP: 5.49
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate?

The IUPAC name of cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate (CID 71159889) is cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate.

What is the SMILES notation for cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate?

The canonical SMILES for cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate is C[C@@H](CCCOc1cc(F)c(-n2c(N)c(C(=O)c3ccc(F)cc3F)ccc2=O)c(F)c1)C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate?

The InChIKey is XLTLEPDAHHCPIE-INIZCTEOSA-N. The full InChI is InChI=1S/C29H28F4N2O5/c1-16(29(38)40-18-6-2-3-7-18)5-4-12-39-19-14-23(32)26(24(33)15-19)35-25(36)11-10-21(28(35)34)27(37)20-9-8-17(30)13-22(20)31/h8-11,13-16,18H,2-7,12,34H2,1H3/t16-/m0/s1.

What are the key properties of cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate?

cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate has a molecular weight of 560.54 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-5-[4-[2-amino-3-(2,4-difluorobenzoyl)-6-oxo-1-pyridinyl]-3,5-difluorophenoxy]-2-methylpentanoate is sourced from PubChem (CID 71159889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).