(3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid

C33H35ClN4O7S — CID 66758846

About (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid

(3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 66758846) has the molecular formula C33H35ClN4O7S and a molecular weight of 667.18 g/mol. Its IUPAC name is (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid
• PubChem CID: 66758846
• Molecular Formula: C33H35ClN4O7S
• Molecular Weight: 667.18 g/mol
• Exact Mass: 666.19
• IUPAC Name: (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid
• SMILES: CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COC)cc1
• InChI: InChI=1S/C33H35ClN4O7S/c1-3-8-26-19-29(33(42)35-25(18-32(40)41)17-24-9-4-6-11-28(24)34)36-38(26)20-22-13-15-23(16-14-22)27-10-5-7-12-30(27)46(43,44)37-31(39)21-45-2/h4-7,9-16,19,25H,3,8,17-18,20-21H2,1-2H3,(H,35,42)(H,37,39)(H,40,41)/t25-/m1/s1
• InChIKey: GHFXUCCRAVDQHI-RUZDIDTESA-N
• XLogP: 4.47
• TPSA: 156.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.18
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid?

The IUPAC name of (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid (CID 66758846) is (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid.

What is the SMILES notation for (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid?

The canonical SMILES for (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid is CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COC)cc1.

What is the InChIKey of (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid?

The InChIKey is GHFXUCCRAVDQHI-RUZDIDTESA-N. The full InChI is InChI=1S/C33H35ClN4O7S/c1-3-8-26-19-29(33(42)35-25(18-32(40)41)17-24-9-4-6-11-28(24)34)36-38(26)20-22-13-15-23(16-14-22)27-10-5-7-12-30(27)46(43,44)37-31(39)21-45-2/h4-7,9-16,19,25H,3,8,17-18,20-21H2,1-2H3,(H,35,42)(H,37,39)(H,40,41)/t25-/m1/s1.

What are the key properties of (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid?

(3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 667.18 g/mol, XLogP of 4.47, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-(2-chlorophenyl)-3-[[1-[[4-[2-[(2-methoxyacetyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 66758846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).