butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate

C26H25F6N3O7 — CID 155612786

About butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate

butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate (PubChem CID 155612786) has the molecular formula C26H25F6N3O7 and a molecular weight of 605.49 g/mol. Its IUPAC name is butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate.

Molecular Properties

• Compound Name: butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate
• PubChem CID: 155612786
• Molecular Formula: C26H25F6N3O7
• Molecular Weight: 605.49 g/mol
• Exact Mass: 605.16
• IUPAC Name: butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate
• SMILES: CCCCOC(=O)CC[C@H](NC(=O)CNC(=O)C(=O)Nc1c(F)cccc1F)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H25F6N3O7/c1-2-3-9-41-20(38)8-7-17(18(36)12-42-24-21(31)15(29)10-16(30)22(24)32)34-19(37)11-33-25(39)26(40)35-23-13(27)5-4-6-14(23)28/h4-6,10,17H,2-3,7-9,11-12H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t17-/m0/s1
• InChIKey: KTUIYVWMVBNSPT-KRWDZBQOSA-N
• XLogP: 2.83
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate?

The IUPAC name of butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate (CID 155612786) is butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate.

What is the SMILES notation for butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate?

The canonical SMILES for butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate is CCCCOC(=O)CC[C@H](NC(=O)CNC(=O)C(=O)Nc1c(F)cccc1F)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate?

The InChIKey is KTUIYVWMVBNSPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25F6N3O7/c1-2-3-9-41-20(38)8-7-17(18(36)12-42-24-21(31)15(29)10-16(30)22(24)32)34-19(37)11-33-25(39)26(40)35-23-13(27)5-4-6-14(23)28/h4-6,10,17H,2-3,7-9,11-12H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t17-/m0/s1.

What are the key properties of butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate?

butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate has a molecular weight of 605.49 g/mol, XLogP of 2.83, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4S)-4-[[2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]acetyl]amino]-5-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexanoate is sourced from PubChem (CID 155612786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).