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

C32H34N4O6S — CID 66759024

IUPAC(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C32H34N4O6S/c1-3-9-27-20-29(32(40)33-26(19-31(38)39)18-23-10-5-4-6-11-23)34-36(27)21-24-14-16-25(17-15-24)28-12-7-8-13-30(28)43(41,42)35-22(2)37/h4-8,10-17,20,26H,3,9,18-19,21H2,1-2H3,(H,33,40)(H,35,37)(H,38,39)/t26-/m1/s1
InChIKeyUWDCOXCGWLSHEG-AREMUKBSSA-N
MW602.71 g/mol
LogP4.19
Rot. Bonds13

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

(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 66759024) has the molecular formula C32H34N4O6S and a molecular weight of 602.71 g/mol. Its IUPAC name is (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID66759024
Molecular FormulaC32H34N4O6S
Molecular Weight602.71 g/mol
Exact Mass602.22
IUPAC Name(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C32H34N4O6S/c1-3-9-27-20-29(32(40)33-26(19-31(38)39)18-23-10-5-4-6-11-23)34-36(27)21-24-14-16-25(17-15-24)28-12-7-8-13-30(28)43(41,42)35-22(2)37/h4-8,10-17,20,26H,3,9,18-19,21H2,1-2H3,(H,33,40)(H,35,37)(H,38,39)/t26-/m1/s1
InChIKeyUWDCOXCGWLSHEG-AREMUKBSSA-N
XLogP4.19
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid (CID 66759024) is (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid is CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.
What is the InChIKey of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is UWDCOXCGWLSHEG-AREMUKBSSA-N. The full InChI is InChI=1S/C32H34N4O6S/c1-3-9-27-20-29(32(40)33-26(19-31(38)39)18-23-10-5-4-6-11-23)34-36(27)21-24-14-16-25(17-15-24)28-12-7-8-13-30(28)43(41,42)35-22(2)37/h4-8,10-17,20,26H,3,9,18-19,21H2,1-2H3,(H,33,40)(H,35,37)(H,38,39)/t26-/m1/s1.
What are the key properties of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 602.71 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 66759024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).