(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

C32H32F2N4O7S — CID 66757874

About (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66757874) has the molecular formula C32H32F2N4O7S and a molecular weight of 654.69 g/mol. Its IUPAC name is (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
• PubChem CID: 66757874
• Molecular Formula: C32H32F2N4O7S
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.20
• IUPAC Name: (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
• SMILES: CCCc1cc(C(=O)N(Cc2c(F)cc(-c3ccccc3S(=O)(=O)NC(C)=O)cc2F)[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)n[nH]1
• InChI: InChI=1S/C32H32F2N4O7S/c1-3-9-22-17-27(36-35-22)31(41)38(28(30(40)32(42)43)14-20-10-5-4-6-11-20)18-24-25(33)15-21(16-26(24)34)23-12-7-8-13-29(23)46(44,45)37-19(2)39/h4-8,10-13,15-17,28,30,40H,3,9,14,18H2,1-2H3,(H,35,36)(H,37,39)(H,42,43)/t28-,30-/m1/s1
• InChIKey: VKRWULVCIQYYSX-PQHLKRTFSA-N
• XLogP: 3.83
• TPSA: 169.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?

The IUPAC name of (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid (CID 66757874) is (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid.

What is the SMILES notation for (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?

The canonical SMILES for (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid is CCCc1cc(C(=O)N(Cc2c(F)cc(-c3ccccc3S(=O)(=O)NC(C)=O)cc2F)[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)n[nH]1.

What is the InChIKey of (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?

The InChIKey is VKRWULVCIQYYSX-PQHLKRTFSA-N. The full InChI is InChI=1S/C32H32F2N4O7S/c1-3-9-22-17-27(36-35-22)31(41)38(28(30(40)32(42)43)14-20-10-5-4-6-11-20)18-24-25(33)15-21(16-26(24)34)23-12-7-8-13-29(23)46(44,45)37-19(2)39/h4-8,10-13,15-17,28,30,40H,3,9,14,18H2,1-2H3,(H,35,36)(H,37,39)(H,42,43)/t28-,30-/m1/s1.

What are the key properties of (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?

(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 654.69 g/mol, XLogP of 3.83, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66757874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).