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

C27H40N6O5S — CID 121251608

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

tert-butyl N-[4-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]carbamate (PubChem CID 121251608) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]carbamate
• PubChem CID: 121251608
• Molecular Formula: C27H40N6O5S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.28
• IUPAC Name: tert-butyl N-[4-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]carbamate
• SMILES: CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(NCCCCNC(=O)OC(C)(C)C)n2)C(C)(C)C1
• InChI: InChI=1S/C27H40N6O5S/c1-19-17-27(5,6)33(18-19)23-20(11-10-16-29-23)24(34)32-39(36,37)22-13-9-12-21(31-22)28-14-7-8-15-30-25(35)38-26(2,3)4/h9-13,16,19H,7-8,14-15,17-18H2,1-6H3,(H,28,31)(H,30,35)(H,32,34)
• InChIKey: ACOLUDAKGZECAD-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]carbamate (CID 121251608) is tert-butyl N-[4-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]carbamate.

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

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

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

The InChIKey is ACOLUDAKGZECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-19-17-27(5,6)33(18-19)23-20(11-10-16-29-23)24(34)32-39(36,37)22-13-9-12-21(31-22)28-14-7-8-15-30-25(35)38-26(2,3)4/h9-13,16,19H,7-8,14-15,17-18H2,1-6H3,(H,28,31)(H,30,35)(H,32,34).

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

tert-butyl N-[4-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]carbamate has a molecular weight of 560.72 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[6-[[2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]butyl]carbamate is sourced from PubChem (CID 121251608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).