tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C39H56ClN7O6S — CID 175439880

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 175439880) has the molecular formula C39H56ClN7O6S and a molecular weight of 786.44 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 175439880
• Molecular Formula: C39H56ClN7O6S
• Molecular Weight: 786.44 g/mol
• Exact Mass: 785.37
• IUPAC Name: tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CCCOC1=CN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)NC1(C1CCC1)C1CCC1
• InChI: InChI=1S/C39H56ClN7O6S/c1-7-22-52-30-25-47(45-39(30,27-13-8-14-27)28-15-9-16-28)32-20-19-29(34(40)43-32)35(48)44-54(50,51)33-18-10-17-31(42-33)41-21-11-12-26-23-38(5,6)46(24-26)36(49)53-37(2,3)4/h10,17-20,25-28,45H,7-9,11-16,21-24H2,1-6H3,(H,41,42)(H,44,48)/t26-/m0/s1
• InChIKey: SULVJCLNPJQCGV-SANMLTNESA-N
• XLogP: 7.41
• TPSA: 155.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.44
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 175439880) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CCCOC1=CN(c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)NC1(C1CCC1)C1CCC1.

What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is SULVJCLNPJQCGV-SANMLTNESA-N. The full InChI is InChI=1S/C39H56ClN7O6S/c1-7-22-52-30-25-47(45-39(30,27-13-8-14-27)28-15-9-16-28)32-20-19-29(34(40)43-32)35(48)44-54(50,51)33-18-10-17-31(42-33)41-21-11-12-26-23-38(5,6)46(24-26)36(49)53-37(2,3)4/h10,17-20,25-28,45H,7-9,11-16,21-24H2,1-6H3,(H,41,42)(H,44,48)/t26-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 786.44 g/mol, XLogP of 7.41, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[5,5-di(cyclobutyl)-4-propoxy-1H-pyrazol-2-yl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 175439880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).