[3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate

C32H37F2N3O7 — CID 70334854

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

[3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate (PubChem CID 70334854) has the molecular formula C32H37F2N3O7 and a molecular weight of 613.66 g/mol. Its IUPAC name is [3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate.

Molecular Properties

• Compound Name: [3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate
• PubChem CID: 70334854
• Molecular Formula: C32H37F2N3O7
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.26
• IUPAC Name: [3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate
• SMILES: C/C=C1/C(C(=O)NCC)N(C(=O)C(OC(C)=O)C(Cc2ccccc2)NC(=O)c2cc(C)cc(OC(C)=O)c2C)CC1(F)F
• InChI: InChI=1S/C32H37F2N3O7/c1-7-24-27(30(41)35-8-2)37(17-32(24,33)34)31(42)28(44-21(6)39)25(16-22-12-10-9-11-13-22)36-29(40)23-14-18(3)15-26(19(23)4)43-20(5)38/h7,9-15,25,27-28H,8,16-17H2,1-6H3,(H,35,41)(H,36,40)/b24-7-
• InChIKey: WIMMAPUUBPPZCZ-VAPIAZESSA-N
• XLogP: 3.43
• 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	613.66
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate (CID 70334854) is [3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate.

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

The canonical SMILES for [3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate is C/C=C1/C(C(=O)NCC)N(C(=O)C(OC(C)=O)C(Cc2ccccc2)NC(=O)c2cc(C)cc(OC(C)=O)c2C)CC1(F)F.

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

The InChIKey is WIMMAPUUBPPZCZ-VAPIAZESSA-N. The full InChI is InChI=1S/C32H37F2N3O7/c1-7-24-27(30(41)35-8-2)37(17-32(24,33)34)31(42)28(44-21(6)39)25(16-22-12-10-9-11-13-22)36-29(40)23-14-18(3)15-26(19(23)4)43-20(5)38/h7,9-15,25,27-28H,8,16-17H2,1-6H3,(H,35,41)(H,36,40)/b24-7-.

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

[3-[[3-acetyloxy-4-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate has a molecular weight of 613.66 g/mol, XLogP of 3.43, 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-[(3Z)-2-(ethylcarbamoyl)-3-ethylidene-4,4-difluoropyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]carbamoyl]-2,5-dimethylphenyl] acetate is sourced from PubChem (CID 70334854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).