2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid

C29H34FN5O5 — CID 118092483

About 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid

2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 118092483) has the molecular formula C29H34FN5O5 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
• PubChem CID: 118092483
• Molecular Formula: C29H34FN5O5
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid
• SMILES: CC(=O)NCC1CN(c2ccc(-c3ccc(-c4cnc(C5(C(C)(C)C)CCCN5C(=O)O)[nH]4)cc3)c(F)c2)OO1
• InChI: InChI=1S/C29H34FN5O5/c1-18(36)31-15-22-17-35(40-39-22)21-10-11-23(24(30)14-21)19-6-8-20(9-7-19)25-16-32-26(33-25)29(28(2,3)4)12-5-13-34(29)27(37)38/h6-11,14,16,22H,5,12-13,15,17H2,1-4H3,(H,31,36)(H,32,33)(H,37,38)
• InChIKey: UYCSWGQNBRZQPX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 120.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 118092483) is 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid is CC(=O)NCC1CN(c2ccc(-c3ccc(-c4cnc(C5(C(C)(C)C)CCCN5C(=O)O)[nH]4)cc3)c(F)c2)OO1.

What is the InChIKey of 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?

The InChIKey is UYCSWGQNBRZQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5/c1-18(36)31-15-22-17-35(40-39-22)21-10-11-23(24(30)14-21)19-6-8-20(9-7-19)25-16-32-26(33-25)29(28(2,3)4)12-5-13-34(29)27(37)38/h6-11,14,16,22H,5,12-13,15,17H2,1-4H3,(H,31,36)(H,32,33)(H,37,38).

What are the key properties of 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid?

2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 551.62 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[5-(acetamidomethyl)dioxazolidin-3-yl]-2-fluorophenyl]phenyl]-1H-imidazol-2-yl]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118092483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).