2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid

C28H27BrFN3O5 — CID 118957283

About 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid

2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid (PubChem CID 118957283) has the molecular formula C28H27BrFN3O5 and a molecular weight of 584.44 g/mol. Its IUPAC name is 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid
• PubChem CID: 118957283
• Molecular Formula: C28H27BrFN3O5
• Molecular Weight: 584.44 g/mol
• Exact Mass: 583.11
• IUPAC Name: 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid
• SMILES: O=C(O)C=C1CCC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)NC3(CCc4cc(Br)ccc43)C2=O)CC1
• InChI: InChI=1S/C28H27BrFN3O5/c29-20-5-10-23-19(14-20)11-12-28(23)26(37)33(27(38)31-28)16-24(34)32(15-18-1-6-21(30)7-2-18)22-8-3-17(4-9-22)13-25(35)36/h1-2,5-7,10,13-14,22H,3-4,8-9,11-12,15-16H2,(H,31,38)(H,35,36)/b17-13-
• InChIKey: UVUBDSUXVJPWLL-LGMDPLHJSA-N
• XLogP: 4.26
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.44
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid?

The IUPAC name of 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid (CID 118957283) is 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid.

What is the SMILES notation for 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid?

The canonical SMILES for 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid is O=C(O)C=C1CCC(N(Cc2ccc(F)cc2)C(=O)CN2C(=O)NC3(CCc4cc(Br)ccc43)C2=O)CC1.

What is the InChIKey of 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid?

The InChIKey is UVUBDSUXVJPWLL-LGMDPLHJSA-N. The full InChI is InChI=1S/C28H27BrFN3O5/c29-20-5-10-23-19(14-20)11-12-28(23)26(37)33(27(38)31-28)16-24(34)32(15-18-1-6-21(30)7-2-18)22-8-3-17(4-9-22)13-25(35)36/h1-2,5-7,10,13-14,22H,3-4,8-9,11-12,15-16H2,(H,31,38)(H,35,36)/b17-13-.

What are the key properties of 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid?

2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid has a molecular weight of 584.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(6-bromo-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetyl]-[(4-fluorophenyl)methyl]amino]cyclohexylidene]acetic acid is sourced from PubChem (CID 118957283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).