tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate

C27H35N5O5S — CID 131989952

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

tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 131989952) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate
• PubChem CID: 131989952
• Molecular Formula: C27H35N5O5S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.24
• IUPAC Name: tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate
• SMILES: C[C@@H]1CN(c2nc(C3=CN(C(=O)OC(C)(C)C)CC3)ccc2C(=O)NS(=O)(=O)c2ccccn2)C(C)(C)C1
• InChI: InChI=1S/C27H35N5O5S/c1-18-15-27(5,6)32(16-18)23-20(24(33)30-38(35,36)22-9-7-8-13-28-22)10-11-21(29-23)19-12-14-31(17-19)25(34)37-26(2,3)4/h7-11,13,17-18H,12,14-16H2,1-6H3,(H,30,33)/t18-/m0/s1
• InChIKey: LNAMHDRHEQWARR-SFHVURJKSA-N
• XLogP: 4.20
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate (CID 131989952) is tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate is C[C@@H]1CN(c2nc(C3=CN(C(=O)OC(C)(C)C)CC3)ccc2C(=O)NS(=O)(=O)c2ccccn2)C(C)(C)C1.

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

The InChIKey is LNAMHDRHEQWARR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-18-15-27(5,6)32(16-18)23-20(24(33)30-38(35,36)22-9-7-8-13-28-22)10-11-21(29-23)19-12-14-31(17-19)25(34)37-26(2,3)4/h7-11,13,17-18H,12,14-16H2,1-6H3,(H,30,33)/t18-/m0/s1.

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

tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(pyridin-2-ylsulfonylcarbamoyl)-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-2-pyridinyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 131989952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).