(3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid

C33H33F3N4O6S — CID 122667785

IUPAC(3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2C(F)(F)F)nn1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(C)=O)c1
InChIInChI=1S/C33H33F3N4O6S/c1-3-9-26-19-29(32(44)37-25(18-31(42)43)17-24-12-7-8-13-28(24)33(34,35)36)38-40(26)20-22-14-15-27(23-10-5-4-6-11-23)30(16-22)47(45,46)39-21(2)41/h4-8,10-16,19,25H,3,9,17-18,20H2,1-2H3,(H,37,44)(H,39,41)(H,42,43)/t25-/m1/s1
InChIKeyJWBZHRVPTPECRK-RUZDIDTESA-N
MW670.71 g/mol
LogP5.21
Rot. Bonds13

About (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid

(3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 122667785) has the molecular formula C33H33F3N4O6S and a molecular weight of 670.71 g/mol. Its IUPAC name is (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID122667785
Molecular FormulaC33H33F3N4O6S
Molecular Weight670.71 g/mol
Exact Mass670.21
IUPAC Name(3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2C(F)(F)F)nn1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(C)=O)c1
InChIInChI=1S/C33H33F3N4O6S/c1-3-9-26-19-29(32(44)37-25(18-31(42)43)17-24-12-7-8-13-28(24)33(34,35)36)38-40(26)20-22-14-15-27(23-10-5-4-6-11-23)30(16-22)47(45,46)39-21(2)41/h4-8,10-16,19,25H,3,9,17-18,20H2,1-2H3,(H,37,44)(H,39,41)(H,42,43)/t25-/m1/s1
InChIKeyJWBZHRVPTPECRK-RUZDIDTESA-N
XLogP5.21
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.71
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid (CID 122667785) is (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid is CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2C(F)(F)F)nn1Cc1ccc(-c2ccccc2)c(S(=O)(=O)NC(C)=O)c1.
What is the InChIKey of (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is JWBZHRVPTPECRK-RUZDIDTESA-N. The full InChI is InChI=1S/C33H33F3N4O6S/c1-3-9-26-19-29(32(44)37-25(18-31(42)43)17-24-12-7-8-13-28(24)33(34,35)36)38-40(26)20-22-14-15-27(23-10-5-4-6-11-23)30(16-22)47(45,46)39-21(2)41/h4-8,10-16,19,25H,3,9,17-18,20H2,1-2H3,(H,37,44)(H,39,41)(H,42,43)/t25-/m1/s1.
What are the key properties of (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid?
(3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 670.71 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[[3-(acetylsulfamoyl)-4-phenylphenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 122667785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).