2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

C26H32F4N2O6 — CID 138616913

About 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate

2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138616913) has the molecular formula C26H32F4N2O6 and a molecular weight of 544.54 g/mol. Its IUPAC name is 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 138616913
• Molecular Formula: C26H32F4N2O6
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.22
• IUPAC Name: 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)C2CCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H32F4N2O6/c1-14(2)12-37-21(34)11-19(20(33)13-38-24-22(29)17(27)10-18(28)23(24)30)31-25(35)15-6-8-32(9-7-15)26(36)16-4-3-5-16/h10,14-16,19H,3-9,11-13H2,1-2H3,(H,31,35)/t19-/m0/s1
• InChIKey: STTSMJUMFQVSPH-IBGZPJMESA-N
• XLogP: 3.30
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138616913) is 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

What is the SMILES notation for 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The canonical SMILES for 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)C2CCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The InChIKey is STTSMJUMFQVSPH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32F4N2O6/c1-14(2)12-37-21(34)11-19(20(33)13-38-24-22(29)17(27)10-18(28)23(24)30)31-25(35)15-6-8-32(9-7-15)26(36)16-4-3-5-16/h10,14-16,19H,3-9,11-13H2,1-2H3,(H,31,35)/t19-/m0/s1.

What are the key properties of 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 544.54 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138616913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).