tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate

C26H38N6O5S — CID 121252208

About tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate (PubChem CID 121252208) has the molecular formula C26H38N6O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate
• PubChem CID: 121252208
• Molecular Formula: C26H38N6O5S
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.26
• IUPAC Name: tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate
• SMILES: CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCN(C)C(=O)OC(C)(C)C)n2)C(C)(C)C1
• InChI: InChI=1S/C26H38N6O5S/c1-18-16-26(5,6)32(17-18)22-19(10-9-13-28-22)23(33)30-38(35,36)21-12-8-11-20(29-21)27-14-15-31(7)24(34)37-25(2,3)4/h8-13,18H,14-17H2,1-7H3,(H,27,29)(H,30,33)
• InChIKey: LDYOOXZOMIWVQI-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate (CID 121252208) is tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCN(C)C(=O)OC(C)(C)C)n2)C(C)(C)C1.

What is the InChIKey of tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate?

The InChIKey is LDYOOXZOMIWVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O5S/c1-18-16-26(5,6)32(17-18)22-19(10-9-13-28-22)23(33)30-38(35,36)21-12-8-11-20(29-21)27-14-15-31(7)24(34)37-25(2,3)4/h8-13,18H,14-17H2,1-7H3,(H,27,29)(H,30,33).

What are the key properties of tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate?

tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate has a molecular weight of 546.69 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]ethyl]carbamate is sourced from PubChem (CID 121252208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).