[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate

C27H34N4O6S — CID 57144952

About [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate

[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 57144952) has the molecular formula C27H34N4O6S and a molecular weight of 542.66 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate
• PubChem CID: 57144952
• Molecular Formula: C27H34N4O6S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.22
• IUPAC Name: [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(NC(=O)C3CCCNC3)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1
• InChI: InChI=1S/C27H34N4O6S/c1-18-6-12-22(13-7-18)38(35,36)31-24(27(34)37-26(33)23-5-3-15-29-23)16-19-8-10-21(11-9-19)30-25(32)20-4-2-14-28-17-20/h6-13,20,23-24,28-29,31H,2-5,14-17H2,1H3,(H,30,32)/t20?,23-,24-/m0/s1
• InChIKey: YWQDCYHKUYMHHB-BMTNDILFSA-N
• XLogP: 1.64
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate (CID 57144952) is [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(NC(=O)C3CCCNC3)cc2)C(=O)OC(=O)[C@@H]2CCCN2)cc1.

What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate?

The InChIKey is YWQDCYHKUYMHHB-BMTNDILFSA-N. The full InChI is InChI=1S/C27H34N4O6S/c1-18-6-12-22(13-7-18)38(35,36)31-24(27(34)37-26(33)23-5-3-15-29-23)16-19-8-10-21(11-9-19)30-25(32)20-4-2-14-28-17-20/h6-13,20,23-24,28-29,31H,2-5,14-17H2,1H3,(H,30,32)/t20?,23-,24-/m0/s1.

What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate?

[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 542.66 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(piperidine-3-carbonylamino)phenyl]propanoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 57144952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).