[3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate

C32H39F2N3O7 — CID 70334878

About [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate

[3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate (PubChem CID 70334878) has the molecular formula C32H39F2N3O7 and a molecular weight of 615.67 g/mol. Its IUPAC name is [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate
• PubChem CID: 70334878
• Molecular Formula: C32H39F2N3O7
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.28
• IUPAC Name: [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate
• SMILES: CCNC(=O)C1N(C(=O)C(OC(C)=O)C(Cc2ccccc2)NC(=O)c2cc(C)cc(OC(C)=O)c2C)CC(F)(F)C1(C)C
• InChI: InChI=1S/C32H39F2N3O7/c1-8-35-29(41)27-31(6,7)32(33,34)17-37(27)30(42)26(44-21(5)39)24(16-22-12-10-9-11-13-22)36-28(40)23-14-18(2)15-25(19(23)3)43-20(4)38/h9-15,24,26-27H,8,16-17H2,1-7H3,(H,35,41)(H,36,40)
• InChIKey: FEJYCLQYOGNRBN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate?

The IUPAC name of [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate (CID 70334878) is [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate.

What is the SMILES notation for [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate?

The canonical SMILES for [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate is CCNC(=O)C1N(C(=O)C(OC(C)=O)C(Cc2ccccc2)NC(=O)c2cc(C)cc(OC(C)=O)c2C)CC(F)(F)C1(C)C.

What is the InChIKey of [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate?

The InChIKey is FEJYCLQYOGNRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O7/c1-8-35-29(41)27-31(6,7)32(33,34)17-37(27)30(42)26(44-21(5)39)24(16-22-12-10-9-11-13-22)36-28(40)23-14-18(2)15-25(19(23)3)43-20(4)38/h9-15,24,26-27H,8,16-17H2,1-7H3,(H,35,41)(H,36,40).

What are the key properties of [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate?

[3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate has a molecular weight of 615.67 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-acetyloxy-4-[2-(ethylcarbamoyl)-4,4-difluoro-3,3-dimethylpyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate is sourced from PubChem (CID 70334878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).