3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate

C25H24BrCl2N3O5S — CID 59923718

About 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate

3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate (PubChem CID 59923718) has the molecular formula C25H24BrCl2N3O5S and a molecular weight of 629.36 g/mol. Its IUPAC name is 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate.

Molecular Properties

• Compound Name: 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate
• PubChem CID: 59923718
• Molecular Formula: C25H24BrCl2N3O5S
• Molecular Weight: 629.36 g/mol
• Exact Mass: 627.00
• IUPAC Name: 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate
• SMILES: CCC(=O)OCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C25H24BrCl2N3O5S/c1-3-22(32)36-9-4-10-37(34,35)21-15-29-24-30(20-12-18(27)11-19(28)13-20)23(33)25(2,31(21)24)14-16-5-7-17(26)8-6-16/h5-8,11-13,15H,3-4,9-10,14H2,1-2H3/t25-/m1/s1
• InChIKey: TWXFAWFVUJKEKL-RUZDIDTESA-N
• XLogP: 5.71
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.36
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate?

The IUPAC name of 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate (CID 59923718) is 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate.

What is the SMILES notation for 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate?

The canonical SMILES for 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate is CCC(=O)OCCCS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate?

The InChIKey is TWXFAWFVUJKEKL-RUZDIDTESA-N. The full InChI is InChI=1S/C25H24BrCl2N3O5S/c1-3-22(32)36-9-4-10-37(34,35)21-15-29-24-30(20-12-18(27)11-19(28)13-20)23(33)25(2,31(21)24)14-16-5-7-17(26)8-6-16/h5-8,11-13,15H,3-4,9-10,14H2,1-2H3/t25-/m1/s1.

What are the key properties of 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate?

3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate has a molecular weight of 629.36 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpropyl propanoate is sourced from PubChem (CID 59923718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).