(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid

C28H23Cl2FN6O5S — CID 69275302

About (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 69275302) has the molecular formula C28H23Cl2FN6O5S and a molecular weight of 645.50 g/mol. Its IUPAC name is (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid
• PubChem CID: 69275302
• Molecular Formula: C28H23Cl2FN6O5S
• Molecular Weight: 645.50 g/mol
• Exact Mass: 644.08
• IUPAC Name: (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid
• SMILES: C[C@@]1(Cc2ccc(-c3cnc(F)nc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)O)n21
• InChI: InChI=1S/C28H23Cl2FN6O5S/c1-28(12-16-4-6-17(7-5-16)18-13-32-26(31)33-14-18)25(40)36(21-10-19(29)9-20(30)11-21)27-34-15-23(37(27)28)43(41,42)35-8-2-3-22(35)24(38)39/h4-7,9-11,13-15,22H,2-3,8,12H2,1H3,(H,38,39)/t22-,28+/m0/s1
• InChIKey: IKAUZXHDAVGARE-RBISFHTESA-N
• XLogP: 4.66
• TPSA: 138.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.50
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid (CID 69275302) is (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid is C[C@@]1(Cc2ccc(-c3cnc(F)nc3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC[C@H]3C(=O)O)n21.

What is the InChIKey of (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid?

The InChIKey is IKAUZXHDAVGARE-RBISFHTESA-N. The full InChI is InChI=1S/C28H23Cl2FN6O5S/c1-28(12-16-4-6-17(7-5-16)18-13-32-26(31)33-14-18)25(40)36(21-10-19(29)9-20(30)11-21)27-34-15-23(37(27)28)43(41,42)35-8-2-3-22(35)24(38)39/h4-7,9-11,13-15,22H,2-3,8,12H2,1H3,(H,38,39)/t22-,28+/m0/s1.

What are the key properties of (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid?

(2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 645.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(5R)-7-(3,5-dichlorophenyl)-5-[[4-(2-fluoropyrimidin-5-yl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69275302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).