[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate

C25H34F3N3O6 — CID 10768532

About [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate

[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate (PubChem CID 10768532) has the molecular formula C25H34F3N3O6 and a molecular weight of 529.56 g/mol. Its IUPAC name is [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate
• PubChem CID: 10768532
• Molecular Formula: C25H34F3N3O6
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.24
• IUPAC Name: [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(C)C)C(O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C25H34F3N3O6/c1-13(2)19(21(33)25(26,27)28)29-23(35)18-7-6-12-31(18)24(36)20(14(3)4)30-22(34)16-8-10-17(11-9-16)37-15(5)32/h8-11,13-14,18-21,33H,6-7,12H2,1-5H3,(H,29,35)(H,30,34)/t18-,19?,20-,21?/m0/s1
• InChIKey: PCJXASPWZAGXAL-QEMIJWRASA-N
• XLogP: 2.42
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate?

The IUPAC name of [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate (CID 10768532) is [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate.

What is the SMILES notation for [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate?

The canonical SMILES for [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(C)C)C(O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate?

The InChIKey is PCJXASPWZAGXAL-QEMIJWRASA-N. The full InChI is InChI=1S/C25H34F3N3O6/c1-13(2)19(21(33)25(26,27)28)29-23(35)18-7-6-12-31(18)24(36)20(14(3)4)30-22(34)16-8-10-17(11-9-16)37-15(5)32/h8-11,13-14,18-21,33H,6-7,12H2,1-5H3,(H,29,35)(H,30,34)/t18-,19?,20-,21?/m0/s1.

What are the key properties of [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate?

[4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate has a molecular weight of 529.56 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 10768532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).