(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

C32H32F2N4O7S — CID 66757876

IUPAC(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCc1ccnn1C(=O)N(Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F)[C@H](Cc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C32H32F2N4O7S/c1-3-9-23-14-15-35-38(23)32(43)37(28(30(40)31(41)42)16-21-10-5-4-6-11-21)19-25-26(33)17-22(18-27(25)34)24-12-7-8-13-29(24)46(44,45)36-20(2)39/h4-8,10-15,17-18,28,30,40H,3,9,16,19H2,1-2H3,(H,36,39)(H,41,42)/t28-,30-/m1/s1
InChIKeyXSFJKWKOISCHFR-PQHLKRTFSA-N
MW654.69 g/mol
LogP4.13
Rot. Bonds12

About (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66757876) has the molecular formula C32H32F2N4O7S and a molecular weight of 654.69 g/mol. Its IUPAC name is (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID66757876
Molecular FormulaC32H32F2N4O7S
Molecular Weight654.69 g/mol
Exact Mass654.20
IUPAC Name(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCc1ccnn1C(=O)N(Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F)[C@H](Cc1ccccc1)[C@@H](O)C(=O)O
InChIInChI=1S/C32H32F2N4O7S/c1-3-9-23-14-15-35-38(23)32(43)37(28(30(40)31(41)42)16-21-10-5-4-6-11-21)19-25-26(33)17-22(18-27(25)34)24-12-7-8-13-29(24)46(44,45)36-20(2)39/h4-8,10-15,17-18,28,30,40H,3,9,16,19H2,1-2H3,(H,36,39)(H,41,42)/t28-,30-/m1/s1
InChIKeyXSFJKWKOISCHFR-PQHLKRTFSA-N
XLogP4.13
TPSA158.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.69
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid (CID 66757876) is (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid is CCCc1ccnn1C(=O)N(Cc1c(F)cc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F)[C@H](Cc1ccccc1)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is XSFJKWKOISCHFR-PQHLKRTFSA-N. The full InChI is InChI=1S/C32H32F2N4O7S/c1-3-9-23-14-15-35-38(23)32(43)37(28(30(40)31(41)42)16-21-10-5-4-6-11-21)19-25-26(33)17-22(18-27(25)34)24-12-7-8-13-29(24)46(44,45)36-20(2)39/h4-8,10-15,17-18,28,30,40H,3,9,16,19H2,1-2H3,(H,36,39)(H,41,42)/t28-,30-/m1/s1.
What are the key properties of (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 654.69 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66757876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).