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

C26H28F4N4O6 — CID 138617120

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

2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (PubChem CID 138617120) has the molecular formula C26H28F4N4O6 and a molecular weight of 568.52 g/mol. Its IUPAC name is 2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

Molecular Properties

• Compound Name: 2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• PubChem CID: 138617120
• Molecular Formula: C26H28F4N4O6
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.19
• IUPAC Name: 2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
• SMILES: CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2ncccn2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H28F4N4O6/c1-14(2)12-39-20(36)11-18(19(35)13-40-23-21(29)16(27)10-17(28)22(23)30)33-25(37)15-4-8-34(9-5-15)26(38)24-31-6-3-7-32-24/h3,6-7,10,14-15,18H,4-5,8-9,11-13H2,1-2H3,(H,33,37)/t18-/m0/s1
• InChIKey: QOZYHDOKEQBOSD-SFHVURJKSA-N
• XLogP: 2.61
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate?

The IUPAC name of 2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate (CID 138617120) is 2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate.

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

The canonical SMILES for 2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is CC(C)COC(=O)C[C@H](NC(=O)C1CCN(C(=O)c2ncccn2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is QOZYHDOKEQBOSD-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28F4N4O6/c1-14(2)12-39-20(36)11-18(19(35)13-40-23-21(29)16(27)10-17(28)22(23)30)33-25(37)15-4-8-34(9-5-15)26(38)24-31-6-3-7-32-24/h3,6-7,10,14-15,18H,4-5,8-9,11-13H2,1-2H3,(H,33,37)/t18-/m0/s1.

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

2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate has a molecular weight of 568.52 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate is sourced from PubChem (CID 138617120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).