(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid

C27H28ClN3O5 — CID 155903482

About (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid (PubChem CID 155903482) has the molecular formula C27H28ClN3O5 and a molecular weight of 509.99 g/mol. Its IUPAC name is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid
• PubChem CID: 155903482
• Molecular Formula: C27H28ClN3O5
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.17
• IUPAC Name: (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid
• SMILES: O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)C1CC(c2ccccc2O)NN1
• InChI: InChI=1S/C27H28ClN3O5/c28-19-5-3-4-18(13-19)17-10-8-16(9-11-17)12-20(14-25(33)27(35)36)29-26(34)23-15-22(30-31-23)21-6-1-2-7-24(21)32/h1-11,13,20,22-23,25,30-33H,12,14-15H2,(H,29,34)(H,35,36)/t20-,22?,23?,25-/m1/s1
• InChIKey: FGSZCGQBIBUIFX-ROBYLQBCSA-N
• XLogP: 3.18
• TPSA: 130.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid?

The IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid (CID 155903482) is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid is O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)C1CC(c2ccccc2O)NN1.

What is the InChIKey of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid?

The InChIKey is FGSZCGQBIBUIFX-ROBYLQBCSA-N. The full InChI is InChI=1S/C27H28ClN3O5/c28-19-5-3-4-18(13-19)17-10-8-16(9-11-17)12-20(14-25(33)27(35)36)29-26(34)23-15-22(30-31-23)21-6-1-2-7-24(21)32/h1-11,13,20,22-23,25,30-33H,12,14-15H2,(H,29,34)(H,35,36)/t20-,22?,23?,25-/m1/s1.

What are the key properties of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid?

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid has a molecular weight of 509.99 g/mol, XLogP of 3.18, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[5-(2-hydroxyphenyl)pyrazolidine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 155903482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).