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

C37H35FN4O7S — CID 66757873

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

(2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66757873) has the molecular formula C37H35FN4O7S and a molecular weight of 698.77 g/mol. Its IUPAC name is (2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
• PubChem CID: 66757873
• Molecular Formula: C37H35FN4O7S
• Molecular Weight: 698.77 g/mol
• Exact Mass: 698.22
• IUPAC Name: (2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]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(=O)c2ccccc2F)cc1
• InChI: InChI=1S/C37H35FN4O7S/c1-2-10-27-22-32(36(45)39-31(34(43)37(46)47)21-24-11-4-3-5-12-24)40-42(27)23-25-17-19-26(20-18-25)28-13-7-9-16-33(28)50(48,49)41-35(44)29-14-6-8-15-30(29)38/h3-9,11-20,22,31,34,43H,2,10,21,23H2,1H3,(H,39,45)(H,41,44)(H,46,47)/t31-,34-/m1/s1
• InChIKey: RIAZHHISOHJVPR-QIKUIUABSA-N
• XLogP: 4.60
• TPSA: 167.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.77
LogP ≤ 5	4.60
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-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?

The IUPAC name of (2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (CID 66757873) is (2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

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

The canonical SMILES for (2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]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(=O)c2ccccc2F)cc1.

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

The InChIKey is RIAZHHISOHJVPR-QIKUIUABSA-N. The full InChI is InChI=1S/C37H35FN4O7S/c1-2-10-27-22-32(36(45)39-31(34(43)37(46)47)21-24-11-4-3-5-12-24)40-42(27)23-25-17-19-26(20-18-25)28-13-7-9-16-33(28)50(48,49)41-35(44)29-14-6-8-15-30(29)38/h3-9,11-20,22,31,34,43H,2,10,21,23H2,1H3,(H,39,45)(H,41,44)(H,46,47)/t31-,34-/m1/s1.

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

(2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 698.77 g/mol, XLogP of 4.60, 14 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-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66757873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).