tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate

C27H36N6O5S — CID 175514593

About tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 175514593) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate
• PubChem CID: 175514593
• Molecular Formula: C27H36N6O5S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.25
• IUPAC Name: tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate
• SMILES: CC1CCN(c2nc(C3=CN(C(=O)OC(C)(C)C)CC3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C1(C)C
• InChI: InChI=1S/C27H36N6O5S/c1-17-12-15-33(27(17,5)6)23-19(24(34)31-39(36,37)22-9-7-8-21(28)30-22)10-11-20(29-23)18-13-14-32(16-18)25(35)38-26(2,3)4/h7-11,16-17H,12-15H2,1-6H3,(H2,28,30)(H,31,34)
• InChIKey: MBUBLCMKMRUGKR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 147.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate (CID 175514593) is tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate is CC1CCN(c2nc(C3=CN(C(=O)OC(C)(C)C)CC3)ccc2C(=O)NS(=O)(=O)c2cccc(N)n2)C1(C)C.

What is the InChIKey of tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate?

The InChIKey is MBUBLCMKMRUGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S/c1-17-12-15-33(27(17,5)6)23-19(24(34)31-39(36,37)22-9-7-8-21(28)30-22)10-11-20(29-23)18-13-14-32(16-18)25(35)38-26(2,3)4/h7-11,16-17H,12-15H2,1-6H3,(H2,28,30)(H,31,34).

What are the key properties of tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate?

tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(6-amino-2-pyridinyl)sulfonylcarbamoyl]-6-(2,2,3-trimethylpyrrolidin-1-yl)-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 175514593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).