(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid

C32H33FN4O7S — CID 66757768

About (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid

(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66757768) has the molecular formula C32H33FN4O7S and a molecular weight of 636.70 g/mol. Its IUPAC name is (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
• PubChem CID: 66757768
• Molecular Formula: C32H33FN4O7S
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.21
• IUPAC Name: (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
• SMILES: CCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(F)c1
• InChI: InChI=1S/C32H33FN4O7S/c1-3-9-23-18-28(31(40)34-27(30(39)32(41)42)17-21-10-5-4-6-11-21)35-37(23)19-22-14-15-24(26(33)16-22)25-12-7-8-13-29(25)45(43,44)36-20(2)38/h4-8,10-16,18,27,30,39H,3,9,17,19H2,1-2H3,(H,34,40)(H,36,38)(H,41,42)/t27-,30-/m1/s1
• InChIKey: CITFRSWLLCWBLR-POURPWNDSA-N
• XLogP: 3.30
• TPSA: 167.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?

The IUPAC name of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (CID 66757768) is (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

What is the SMILES notation for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?

The canonical SMILES for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is CCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)c(F)c1.

What is the InChIKey of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?

The InChIKey is CITFRSWLLCWBLR-POURPWNDSA-N. The full InChI is InChI=1S/C32H33FN4O7S/c1-3-9-23-18-28(31(40)34-27(30(39)32(41)42)17-21-10-5-4-6-11-21)35-37(23)19-22-14-15-24(26(33)16-22)25-12-7-8-13-29(25)45(43,44)36-20(2)38/h4-8,10-16,18,27,30,39H,3,9,17,19H2,1-2H3,(H,34,40)(H,36,38)(H,41,42)/t27-,30-/m1/s1.

What are the key properties of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?

(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 636.70 g/mol, XLogP of 3.30, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66757768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).