1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid

C29H37N5O8S — CID 98441825

IUPAC1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
SMILESCC[C@@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccc(OC)cc2)c(S(=O)(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C29H37N5O8S/c1-5-19(2)27(35)31-21-6-11-24(25(18-21)43(38,39)30-12-13-33-14-16-41-17-15-33)42-28-20(3)26(29(36)37)32-34(28)22-7-9-23(40-4)10-8-22/h6-11,18-19,30H,5,12-17H2,1-4H3,(H,31,35)(H,36,37)/t19-/m1/s1
InChIKeyYHTSUKRAGZYLKG-LJQANCHMSA-N
MW615.71 g/mol
LogP3.27
Rot. Bonds13

About 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid

1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid (PubChem CID 98441825) has the molecular formula C29H37N5O8S and a molecular weight of 615.71 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
PubChem CID98441825
Molecular FormulaC29H37N5O8S
Molecular Weight615.71 g/mol
Exact Mass615.24
IUPAC Name1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid
SMILESCC[C@@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccc(OC)cc2)c(S(=O)(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C29H37N5O8S/c1-5-19(2)27(35)31-21-6-11-24(25(18-21)43(38,39)30-12-13-33-14-16-41-17-15-33)42-28-20(3)26(29(36)37)32-34(28)22-7-9-23(40-4)10-8-22/h6-11,18-19,30H,5,12-17H2,1-4H3,(H,31,35)(H,36,37)/t19-/m1/s1
InChIKeyYHTSUKRAGZYLKG-LJQANCHMSA-N
XLogP3.27
TPSA161.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.71
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid (CID 98441825) is 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid is CC[C@@H](C)C(=O)Nc1ccc(Oc2c(C)c(C(=O)O)nn2-c2ccc(OC)cc2)c(S(=O)(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid?
The InChIKey is YHTSUKRAGZYLKG-LJQANCHMSA-N. The full InChI is InChI=1S/C29H37N5O8S/c1-5-19(2)27(35)31-21-6-11-24(25(18-21)43(38,39)30-12-13-33-14-16-41-17-15-33)42-28-20(3)26(29(36)37)32-34(28)22-7-9-23(40-4)10-8-22/h6-11,18-19,30H,5,12-17H2,1-4H3,(H,31,35)(H,36,37)/t19-/m1/s1.
What are the key properties of 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid?
1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid has a molecular weight of 615.71 g/mol, XLogP of 3.27, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-methyl-5-[4-[[(2R)-2-methylbutanoyl]amino]-2-(2-morpholin-4-ylethylsulfamoyl)phenoxy]pyrazole-3-carboxylic acid is sourced from PubChem (CID 98441825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).