[3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

C29H32F5N3O6 — CID 11250516

About [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

[3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 11250516) has the molecular formula C29H32F5N3O6 and a molecular weight of 613.58 g/mol. Its IUPAC name is [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
• PubChem CID: 11250516
• Molecular Formula: C29H32F5N3O6
• Molecular Weight: 613.58 g/mol
• Exact Mass: 613.22
• IUPAC Name: [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate
• SMILES: CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(F)(F)F)c1C
• InChI: InChI=1S/C29H32F5N3O6/c1-16-19(11-8-12-21(16)43-17(2)38)24(40)36-20(13-18-9-6-5-7-10-18)22(39)26(42)37-15-28(30,31)27(3,4)23(37)25(41)35-14-29(32,33)34/h5-12,20,22-23,39H,13-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,22-,23+/m0/s1
• InChIKey: JSFJUMBLEPSOOD-ACIOBRDBSA-N
• XLogP: 3.17
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	3.17
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 [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The IUPAC name of [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate (CID 11250516) is [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate.

What is the SMILES notation for [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The canonical SMILES for [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(F)(F)F)c1C.

What is the InChIKey of [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

The InChIKey is JSFJUMBLEPSOOD-ACIOBRDBSA-N. The full InChI is InChI=1S/C29H32F5N3O6/c1-16-19(11-8-12-21(16)43-17(2)38)24(40)36-20(13-18-9-6-5-7-10-18)22(39)26(42)37-15-28(30,31)27(3,4)23(37)25(41)35-14-29(32,33)34/h5-12,20,22-23,39H,13-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,22-,23+/m0/s1.

What are the key properties of [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate?

[3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 613.58 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S,3S)-4-[(2S)-4,4-difluoro-3,3-dimethyl-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 11250516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).