(2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

C25H22ClN3O3 — CID 67260681

About (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67260681) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 67260681
• Molecular Formula: C25H22ClN3O3
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.13
• IUPAC Name: (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1
• InChI: InChI=1S/C25H22ClN3O3/c26-20-7-2-1-6-19(20)21-12-13-22(25(31)32)29(21)24(30)16-10-8-15(9-11-16)17-4-3-5-18(14-17)23(27)28/h1-11,14,21-22H,12-13H2,(H3,27,28)(H,31,32)/t21-,22+/m1/s1
• InChIKey: LPYSXRMJXJHTHG-YADHBBJMSA-N
• XLogP: 4.72
• TPSA: 107.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (CID 67260681) is (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1.

What is the InChIKey of (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?

The InChIKey is LPYSXRMJXJHTHG-YADHBBJMSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-20-7-2-1-6-19(20)21-12-13-22(25(31)32)29(21)24(30)16-10-8-15(9-11-16)17-4-3-5-18(14-17)23(27)28/h1-11,14,21-22H,12-13H2,(H3,27,28)(H,31,32)/t21-,22+/m1/s1.

What are the key properties of (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?

(2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 447.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67260681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).