3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid

C23H23N3O6 — CID 67970084

IUPAC3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1C(=O)O
InChIInChI=1S/C23H23N3O6/c1-26-19(22(29)30)13-18(25-26)21(28)24-17(12-20(27)23(31)32)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17,20,27H,11-12H2,1H3,(H,24,28)(H,29,30)(H,31,32)/t17-,20-/m1/s1
InChIKeyXTPSJUFNDWCPHA-YLJYHZDGSA-N
MW437.45 g/mol
LogP1.96
Rot. Bonds9

About 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid

3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 67970084) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID67970084
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1C(=O)O
InChIInChI=1S/C23H23N3O6/c1-26-19(22(29)30)13-18(25-26)21(28)24-17(12-20(27)23(31)32)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17,20,27H,11-12H2,1H3,(H,24,28)(H,29,30)(H,31,32)/t17-,20-/m1/s1
InChIKeyXTPSJUFNDWCPHA-YLJYHZDGSA-N
XLogP1.96
TPSA141.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 67970084) is 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)cc1C(=O)O.
What is the InChIKey of 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is XTPSJUFNDWCPHA-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-26-19(22(29)30)13-18(25-26)21(28)24-17(12-20(27)23(31)32)11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17,20,27H,11-12H2,1H3,(H,24,28)(H,29,30)(H,31,32)/t17-,20-/m1/s1.
What are the key properties of 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 67970084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).