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

C23H26N6O7S — CID 67972715

IUPAC(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid
SMILESNS(=O)(=O)CCNC(=O)c1cc(C(=O)NN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)n[nH]1
InChIInChI=1S/C23H26N6O7S/c24-37(35,36)11-10-25-21(31)18-12-19(27-26-18)22(32)28-29(14-20(30)23(33)34)13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,12,20,30H,10-11,13-14H2,(H,25,31)(H,26,27)(H,28,32)(H,33,34)(H2,24,35,36)/t20-/m1/s1
InChIKeyLXXBYTNRRRJSRJ-HXUWFJFHSA-N
MW530.56 g/mol
LogP-0.31
Rot. Bonds12

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

(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid (PubChem CID 67972715) has the molecular formula C23H26N6O7S and a molecular weight of 530.56 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid
PubChem CID67972715
Molecular FormulaC23H26N6O7S
Molecular Weight530.56 g/mol
Exact Mass530.16
IUPAC Name(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid
SMILESNS(=O)(=O)CCNC(=O)c1cc(C(=O)NN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)n[nH]1
InChIInChI=1S/C23H26N6O7S/c24-37(35,36)11-10-25-21(31)18-12-19(27-26-18)22(32)28-29(14-20(30)23(33)34)13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,12,20,30H,10-11,13-14H2,(H,25,31)(H,26,27)(H,28,32)(H,33,34)(H2,24,35,36)/t20-/m1/s1
InChIKeyLXXBYTNRRRJSRJ-HXUWFJFHSA-N
XLogP-0.31
TPSA207.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid?
The IUPAC name of (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid (CID 67972715) is (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid?
The canonical SMILES for (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid is NS(=O)(=O)CCNC(=O)c1cc(C(=O)NN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)n[nH]1.
What is the InChIKey of (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid?
The InChIKey is LXXBYTNRRRJSRJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N6O7S/c24-37(35,36)11-10-25-21(31)18-12-19(27-26-18)22(32)28-29(14-20(30)23(33)34)13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,12,20,30H,10-11,13-14H2,(H,25,31)(H,26,27)(H,28,32)(H,33,34)(H2,24,35,36)/t20-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid?
(2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid has a molecular weight of 530.56 g/mol, XLogP of -0.31, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[(4-phenylphenyl)methyl-[[5-(2-sulfamoylethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]amino]propanoic acid is sourced from PubChem (CID 67972715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).