tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate

C33H31Cl2FN4O4 — CID 67390351

About tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate

tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate (PubChem CID 67390351) has the molecular formula C33H31Cl2FN4O4 and a molecular weight of 637.54 g/mol. Its IUPAC name is tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate
• PubChem CID: 67390351
• Molecular Formula: C33H31Cl2FN4O4
• Molecular Weight: 637.54 g/mol
• Exact Mass: 636.17
• IUPAC Name: tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate
• SMILES: CC(NC(=O)c1cnc2n1C(C)(Cc1ccc(-c3ccc(F)cc3)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H31Cl2FN4O4/c1-19(29(42)44-32(2,3)4)38-28(41)27-18-37-31-39(26-15-23(34)14-24(35)16-26)30(43)33(5,40(27)31)17-20-6-8-21(9-7-20)22-10-12-25(36)13-11-22/h6-16,18-19H,17H2,1-5H3,(H,38,41)
• InChIKey: LPOFYGNMEXQGSP-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.54
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate?

The IUPAC name of tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate (CID 67390351) is tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate.

What is the SMILES notation for tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate?

The canonical SMILES for tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate is CC(NC(=O)c1cnc2n1C(C)(Cc1ccc(-c3ccc(F)cc3)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate?

The InChIKey is LPOFYGNMEXQGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2FN4O4/c1-19(29(42)44-32(2,3)4)38-28(41)27-18-37-31-39(26-15-23(34)14-24(35)16-26)30(43)33(5,40(27)31)17-20-6-8-21(9-7-20)22-10-12-25(36)13-11-22/h6-16,18-19H,17H2,1-5H3,(H,38,41).

What are the key properties of tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate?

tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate has a molecular weight of 637.54 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[7-(3,5-dichlorophenyl)-5-[[4-(4-fluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 67390351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).