N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C28H43N5O5S — CID 131989539

IUPACN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C(O)C(O)C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C28H43N5O5S/c1-16-14-28(8,9)33(15-16)24-18(25(36)32-39(37,38)20-12-10-11-19(29)30-20)13-17(22(31-24)26(2,3)4)21(34)23(35)27(5,6)7/h10-13,16,21,23,34-35H,14-15H2,1-9H3,(H2,29,30)(H,32,36)/t16-,21?,23?/m0/s1
InChIKeySOAWNLFLTGPASW-ULKQQTICSA-N
MW561.75 g/mol
LogP3.54
Rot. Bonds6

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 131989539) has the molecular formula C28H43N5O5S and a molecular weight of 561.75 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID131989539
Molecular FormulaC28H43N5O5S
Molecular Weight561.75 g/mol
Exact Mass561.30
IUPAC NameN-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C(O)C(O)C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1
InChIInChI=1S/C28H43N5O5S/c1-16-14-28(8,9)33(15-16)24-18(25(36)32-39(37,38)20-12-10-11-19(29)30-20)13-17(22(31-24)26(2,3)4)21(34)23(35)27(5,6)7/h10-13,16,21,23,34-35H,14-15H2,1-9H3,(H2,29,30)(H,32,36)/t16-,21?,23?/m0/s1
InChIKeySOAWNLFLTGPASW-ULKQQTICSA-N
XLogP3.54
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 131989539) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C(C)(C)C)c(C(O)C(O)C(C)(C)C)cc2C(=O)NS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.
What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is SOAWNLFLTGPASW-ULKQQTICSA-N. The full InChI is InChI=1S/C28H43N5O5S/c1-16-14-28(8,9)33(15-16)24-18(25(36)32-39(37,38)20-12-10-11-19(29)30-20)13-17(22(31-24)26(2,3)4)21(34)23(35)27(5,6)7/h10-13,16,21,23,34-35H,14-15H2,1-9H3,(H2,29,30)(H,32,36)/t16-,21?,23?/m0/s1.
What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-(1,2-dihydroxy-3,3-dimethylbutyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 131989539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).