2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide

C26H25Cl2N7O5S — CID 22596170

About 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide

2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide (PubChem CID 22596170) has the molecular formula C26H25Cl2N7O5S and a molecular weight of 618.50 g/mol. Its IUPAC name is 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide.

Molecular Properties

• Compound Name: 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide
• PubChem CID: 22596170
• Molecular Formula: C26H25Cl2N7O5S
• Molecular Weight: 618.50 g/mol
• Exact Mass: 617.10
• IUPAC Name: 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide
• SMILES: CC(NC(=O)C(C)NS(=O)(=O)c1cnc2n1C(C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(N)=O
• InChI: InChI=1S/C26H25Cl2N7O5S/c1-14(22(30)36)32-23(37)15(2)33-41(39,40)21-13-31-25-34(20-9-18(27)8-19(28)10-20)24(38)26(3,35(21)25)11-16-4-6-17(12-29)7-5-16/h4-10,13-15,33H,11H2,1-3H3,(H2,30,36)(H,32,37)
• InChIKey: QTAROVLERSLABU-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 180.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.50
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide?

The IUPAC name of 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide (CID 22596170) is 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide.

What is the SMILES notation for 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide?

The canonical SMILES for 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide is CC(NC(=O)C(C)NS(=O)(=O)c1cnc2n1C(C)(Cc1ccc(C#N)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(N)=O.

What is the InChIKey of 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide?

The InChIKey is QTAROVLERSLABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N7O5S/c1-14(22(30)36)32-23(37)15(2)33-41(39,40)21-13-31-25-34(20-9-18(27)8-19(28)10-20)24(38)26(3,35(21)25)11-16-4-6-17(12-29)7-5-16/h4-10,13-15,33H,11H2,1-3H3,(H2,30,36)(H,32,37).

What are the key properties of 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide?

2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide has a molecular weight of 618.50 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylamino]propanoylamino]propanamide is sourced from PubChem (CID 22596170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).