(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid

C26H24N4O4 — CID 67973699

IUPAC(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
SMILESO=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C26H24N4O4/c31-24(26(33)34)17-30(16-18-11-13-20(14-12-18)19-7-3-1-4-8-19)29-25(32)23-15-22(27-28-23)21-9-5-2-6-10-21/h1-15,24,31H,16-17H2,(H,27,28)(H,29,32)(H,33,34)/t24-/m1/s1
InChIKeyMYYWKSMSTZEFLY-XMMPIXPASA-N
MW456.50 g/mol
LogP3.34
Rot. Bonds9

About (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid

(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid (PubChem CID 67973699) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
PubChem CID67973699
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid
SMILESO=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C26H24N4O4/c31-24(26(33)34)17-30(16-18-11-13-20(14-12-18)19-7-3-1-4-8-19)29-25(32)23-15-22(27-28-23)21-9-5-2-6-10-21/h1-15,24,31H,16-17H2,(H,27,28)(H,29,32)(H,33,34)/t24-/m1/s1
InChIKeyMYYWKSMSTZEFLY-XMMPIXPASA-N
XLogP3.34
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid?
The IUPAC name of (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid (CID 67973699) is (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid?
The canonical SMILES for (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid is O=C(NN(Cc1ccc(-c2ccccc2)cc1)C[C@@H](O)C(=O)O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid?
The InChIKey is MYYWKSMSTZEFLY-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24N4O4/c31-24(26(33)34)17-30(16-18-11-13-20(14-12-18)19-7-3-1-4-8-19)29-25(32)23-15-22(27-28-23)21-9-5-2-6-10-21/h1-15,24,31H,16-17H2,(H,27,28)(H,29,32)(H,33,34)/t24-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid?
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]amino]propanoic acid is sourced from PubChem (CID 67973699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).