Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate

C₂₅H₃₅N₅O₅S — CID 175514891

About Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate

Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate (PubChem CID 175514891) has the molecular formula C₂₅H₃₅N₅O₅S and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate.

Molecular Properties

• Compound Name: Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate
• PubChem CID: 175514891
• Molecular Formula: C₂₅H₃₅N₅O₅S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.24
• IUPAC Name: tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate
• SMILES: CC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCC(=O)OC(C)(C)C)n2)C1(C)C
• InChI: InChI=1S/C25H35N5O5S/c1-17-13-16-30(25(17,5)6)22-18(9-8-14-27-22)23(32)29-36(33,34)20-11-7-10-19(28-20)26-15-12-21(31)35-24(2,3)4/h7-11,14,17H,12-13,15-16H2,1-6H3,(H,26,28)(H,29,32)
• InChIKey: AIPGJXYXHASKTD-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate?

The IUPAC name of Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate (CID 175514891) is tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate.

What is the SMILES notation for Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate?

The canonical SMILES for Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate is CC1CCN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCC(=O)OC(C)(C)C)n2)C1(C)C.

What is the InChIKey of Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate?

The InChIKey is AIPGJXYXHASKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5S/c1-17-13-16-30(25(17,5)6)22-18(9-8-14-27-22)23(32)29-36(33,34)20-11-7-10-19(28-20)26-15-12-21(31)35-24(2,3)4/h7-11,14,17H,12-13,15-16H2,1-6H3,(H,26,28)(H,29,32).

What are the key properties of Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate?

Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate has a molecular weight of 517.65 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[[6-[[2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 175514891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175514891 — identifiers, structure, computed properties (public domain)

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