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

C31H31FN4O8S — CID 66870073

IUPAC(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCOc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C31H31FN4O8S/c1-3-44-28-17-26(30(39)33-25(29(38)31(40)41)15-20-9-5-4-6-10-20)34-36(28)18-22-14-13-21(16-24(22)32)23-11-7-8-12-27(23)45(42,43)35-19(2)37/h4-14,16-17,25,29,38H,3,15,18H2,1-2H3,(H,33,39)(H,35,37)(H,40,41)/t25-,29-/m1/s1
InChIKeyJWPDMRGKSZNXCR-VAVYLYDRSA-N
MW638.67 g/mol
LogP2.75
Rot. Bonds13

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

(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66870073) has the molecular formula C31H31FN4O8S and a molecular weight of 638.67 g/mol. Its IUPAC name is (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID66870073
Molecular FormulaC31H31FN4O8S
Molecular Weight638.67 g/mol
Exact Mass638.18
IUPAC Name(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCOc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C31H31FN4O8S/c1-3-44-28-17-26(30(39)33-25(29(38)31(40)41)15-20-9-5-4-6-10-20)34-36(28)18-22-14-13-21(16-24(22)32)23-11-7-8-12-27(23)45(42,43)35-19(2)37/h4-14,16-17,25,29,38H,3,15,18H2,1-2H3,(H,33,39)(H,35,37)(H,40,41)/t25-,29-/m1/s1
InChIKeyJWPDMRGKSZNXCR-VAVYLYDRSA-N
XLogP2.75
TPSA176.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.67
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (CID 66870073) is (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is CCOc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F.
What is the InChIKey of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is JWPDMRGKSZNXCR-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H31FN4O8S/c1-3-44-28-17-26(30(39)33-25(29(38)31(40)41)15-20-9-5-4-6-10-20)34-36(28)18-22-14-13-21(16-24(22)32)23-11-7-8-12-27(23)45(42,43)35-19(2)37/h4-14,16-17,25,29,38H,3,15,18H2,1-2H3,(H,33,39)(H,35,37)(H,40,41)/t25-,29-/m1/s1.
What are the key properties of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 638.67 g/mol, XLogP of 2.75, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66870073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).