4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C35H51N6O4S+ — CID 121252314

About 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121252314) has the molecular formula C35H51N6O4S+ and a molecular weight of 651.90 g/mol. Its IUPAC name is 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 121252314
• Molecular Formula: C35H51N6O4S+
• Molecular Weight: 651.90 g/mol
• Exact Mass: 651.37
• IUPAC Name: 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2nccc(C3=CCC[N+](C(=O)CC4CCCCC4)(S(=O)(=O)c4cccc(N)n4)C3C(C)(C)C)c2C(N)=O)C(C)(C)C1
• InChI: InChI=1S/C35H50N6O4S/c1-23-21-35(5,6)40(22-23)33-30(32(37)43)25(17-18-38-33)26-14-11-19-41(31(26)34(2,3)4,29(42)20-24-12-8-7-9-13-24)46(44,45)28-16-10-15-27(36)39-28/h10,14-18,23-24,31H,7-9,11-13,19-22H2,1-6H3,(H3-,36,37,39,43)/p+1/t23-,31?,41?/m0/s1
• InChIKey: NMBSDADHJLKXCK-CWEDHZRPSA-O
• XLogP: 5.69
• TPSA: 149.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.90
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121252314) is 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nccc(C3=CCC[N+](C(=O)CC4CCCCC4)(S(=O)(=O)c4cccc(N)n4)C3C(C)(C)C)c2C(N)=O)C(C)(C)C1.

What is the InChIKey of 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is NMBSDADHJLKXCK-CWEDHZRPSA-O. The full InChI is InChI=1S/C35H50N6O4S/c1-23-21-35(5,6)40(22-23)33-30(32(37)43)25(17-18-38-33)26-14-11-19-41(31(26)34(2,3)4,29(42)20-24-12-8-7-9-13-24)46(44,45)28-16-10-15-27(36)39-28/h10,14-18,23-24,31H,7-9,11-13,19-22H2,1-6H3,(H3-,36,37,39,43)/p+1/t23-,31?,41?/m0/s1.

What are the key properties of 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 651.90 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-1-(2-cyclohexylacetyl)-3,6-dihydro-2H-pyridin-1-ium-5-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121252314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).