[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate

C26H33N3O6S — CID 90824450

About [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 90824450) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 90824450
• Molecular Formula: C26H33N3O6S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.21
• IUPAC Name: [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
• InChI: InChI=1S/C26H33N3O6S/c1-19-12-14-21(15-13-19)36(33,34)29-23(26(32)35-25(31)22-11-7-17-27-22)18-24(30)28-16-6-5-10-20-8-3-2-4-9-20/h2-4,8-9,12-15,22-23,27,29H,5-7,10-11,16-18H2,1H3,(H,28,30)/t22-,23-/m0/s1
• InChIKey: IDNFEJCKGRLOAK-GOTSBHOMSA-N
• XLogP: 1.99
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate (CID 90824450) is [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCCCCc2ccccc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1.

What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate?

The InChIKey is IDNFEJCKGRLOAK-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-19-12-14-21(15-13-19)36(33,34)29-23(26(32)35-25(31)22-11-7-17-27-22)18-24(30)28-16-6-5-10-20-8-3-2-4-9-20/h2-4,8-9,12-15,22-23,27,29H,5-7,10-11,16-18H2,1H3,(H,28,30)/t22-,23-/m0/s1.

What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate?

[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 90824450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).