cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate

C39H48FN3O7S — CID 58290070

About cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate

cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58290070) has the molecular formula C39H48FN3O7S and a molecular weight of 721.89 g/mol. Its IUPAC name is cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate
• PubChem CID: 58290070
• Molecular Formula: C39H48FN3O7S
• Molecular Weight: 721.89 g/mol
• Exact Mass: 721.32
• IUPAC Name: cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(c2ccc(-c3ccccc3F)cc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H48FN3O7S/c1-5-26-21-39(26,37(47)41-51(48,49)29-18-19-29)22-34(44)33-23-42(27-16-14-25(15-17-27)30-12-8-9-13-32(30)40)24-43(33)36(46)31(38(2,3)4)20-35(45)50-28-10-6-7-11-28/h5,8-9,12-17,26,28-29,31,33H,1,6-7,10-11,18-24H2,2-4H3,(H,41,47)/t26-,31-,33+,39-/m1/s1
• InChIKey: YYKDQSIXUIJPIA-LCBIKGLGSA-N
• XLogP: 5.77
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.89
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate?

The IUPAC name of cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58290070) is cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate.

What is the SMILES notation for cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate?

The canonical SMILES for cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CN(c2ccc(-c3ccccc3F)cc2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate?

The InChIKey is YYKDQSIXUIJPIA-LCBIKGLGSA-N. The full InChI is InChI=1S/C39H48FN3O7S/c1-5-26-21-39(26,37(47)41-51(48,49)29-18-19-29)22-34(44)33-23-42(27-16-14-25(15-17-27)30-12-8-9-13-32(30)40)24-43(33)36(46)31(38(2,3)4)20-35(45)50-28-10-6-7-11-28/h5,8-9,12-17,26,28-29,31,33H,1,6-7,10-11,18-24H2,2-4H3,(H,41,47)/t26-,31-,33+,39-/m1/s1.

What are the key properties of cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate?

cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 721.89 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58290070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).