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

C33H35FN4O7S — CID 66897586

IUPAC3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCCc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C33H35FN4O7S/c1-3-4-12-25-19-29(32(41)35-28(31(40)33(42)43)17-22-10-6-5-7-11-22)36-38(25)20-24-16-15-23(18-27(24)34)26-13-8-9-14-30(26)46(44,45)37-21(2)39/h5-11,13-16,18-19,28,31,40H,3-4,12,17,20H2,1-2H3,(H,35,41)(H,37,39)(H,42,43)
InChIKeyNQTQRZDSQIACNQ-UHFFFAOYSA-N
MW650.73 g/mol
LogP3.69
Rot. Bonds14

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

3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66897586) has the molecular formula C33H35FN4O7S and a molecular weight of 650.73 g/mol. Its IUPAC name is 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID66897586
Molecular FormulaC33H35FN4O7S
Molecular Weight650.73 g/mol
Exact Mass650.22
IUPAC Name3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCCc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C33H35FN4O7S/c1-3-4-12-25-19-29(32(41)35-28(31(40)33(42)43)17-22-10-6-5-7-11-22)36-38(25)20-24-16-15-23(18-27(24)34)26-13-8-9-14-30(26)46(44,45)37-21(2)39/h5-11,13-16,18-19,28,31,40H,3-4,12,17,20H2,1-2H3,(H,35,41)(H,37,39)(H,42,43)
InChIKeyNQTQRZDSQIACNQ-UHFFFAOYSA-N
XLogP3.69
TPSA167.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (CID 66897586) is 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is CCCCc1cc(C(=O)NC(Cc2ccccc2)C(O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F.
What is the InChIKey of 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is NQTQRZDSQIACNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O7S/c1-3-4-12-25-19-29(32(41)35-28(31(40)33(42)43)17-22-10-6-5-7-11-22)36-38(25)20-24-16-15-23(18-27(24)34)26-13-8-9-14-30(26)46(44,45)37-21(2)39/h5-11,13-16,18-19,28,31,40H,3-4,12,17,20H2,1-2H3,(H,35,41)(H,37,39)(H,42,43).
What are the key properties of 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 650.73 g/mol, XLogP of 3.69, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66897586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).