[1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid

C28H37BClN3O7S — CID 150851905

About [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid

[1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid (PubChem CID 150851905) has the molecular formula C28H37BClN3O7S and a molecular weight of 605.95 g/mol. Its IUPAC name is [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid.

Molecular Properties

• Compound Name: [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
• PubChem CID: 150851905
• Molecular Formula: C28H37BClN3O7S
• Molecular Weight: 605.95 g/mol
• Exact Mass: 605.21
• IUPAC Name: [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid
• SMILES: CC(C)C(NC(=O)[C@@H]1CCCN1CCCCCC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)B(O)O
• InChI: InChI=1S/C28H37BClN3O7S/c1-19(2)26(29(37)38)31-28(36)24-7-6-18-33(24)17-5-3-4-8-25(34)20-9-11-21(12-10-20)27(35)32-41(39,40)23-15-13-22(30)14-16-23/h9-16,19,24,26,37-38H,3-8,17-18H2,1-2H3,(H,31,36)(H,32,35)/t24-,26?/m0/s1
• InChIKey: KQEWJVBIXGXNTA-QSAPEBAKSA-N
• XLogP: 2.82
• TPSA: 153.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.95
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid?

The IUPAC name of [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid (CID 150851905) is [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid.

What is the SMILES notation for [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid?

The canonical SMILES for [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid is CC(C)C(NC(=O)[C@@H]1CCCN1CCCCCC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)B(O)O.

What is the InChIKey of [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid?

The InChIKey is KQEWJVBIXGXNTA-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H37BClN3O7S/c1-19(2)26(29(37)38)31-28(36)24-7-6-18-33(24)17-5-3-4-8-25(34)20-9-11-21(12-10-20)27(35)32-41(39,40)23-15-13-22(30)14-16-23/h9-16,19,24,26,37-38H,3-8,17-18H2,1-2H3,(H,31,36)(H,32,35)/t24-,26?/m0/s1.

What are the key properties of [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid?

[1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid has a molecular weight of 605.95 g/mol, XLogP of 2.82, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S)-1-[6-[4-[(4-chlorophenyl)sulfonylcarbamoyl]phenyl]-6-oxohexyl]pyrrolidine-2-carbonyl]amino]-2-methylpropyl]boronic acid is sourced from PubChem (CID 150851905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).