tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

C38H51ClFN5O6S — CID 139428814

IUPACtert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCCCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C38H51ClFN5O6S/c1-8-9-12-25(2)24-50-29-20-27(19-28(40)21-29)31-17-16-30(34(39)42-31)35(46)44-52(48,49)33-15-10-14-32(43-33)41-18-11-13-26-22-38(6,7)45(23-26)36(47)51-37(3,4)5/h10,14-17,19-21,25-26H,8-9,11-13,18,22-24H2,1-7H3,(H,41,43)(H,44,46)/t25?,26-/m0/s1
InChIKeyXXECVYRMEGSNOZ-AMVUTOCUSA-N
MW760.37 g/mol
LogP8.49
Rot. Bonds15

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 139428814) has the molecular formula C38H51ClFN5O6S and a molecular weight of 760.37 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID139428814
Molecular FormulaC38H51ClFN5O6S
Molecular Weight760.37 g/mol
Exact Mass759.32
IUPAC Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCCCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1
InChIInChI=1S/C38H51ClFN5O6S/c1-8-9-12-25(2)24-50-29-20-27(19-28(40)21-29)31-17-16-30(34(39)42-31)35(46)44-52(48,49)33-15-10-14-32(43-33)41-18-11-13-26-22-38(6,7)45(23-26)36(47)51-37(3,4)5/h10,14-17,19-21,25-26H,8-9,11-13,18,22-24H2,1-7H3,(H,41,43)(H,44,46)/t25?,26-/m0/s1
InChIKeyXXECVYRMEGSNOZ-AMVUTOCUSA-N
XLogP8.49
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.37
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 139428814) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is CCCCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(NCCC[C@@H]4CN(C(=O)OC(C)(C)C)C(C)(C)C4)n3)c(Cl)n2)c1.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is XXECVYRMEGSNOZ-AMVUTOCUSA-N. The full InChI is InChI=1S/C38H51ClFN5O6S/c1-8-9-12-25(2)24-50-29-20-27(19-28(40)21-29)31-17-16-30(34(39)42-31)35(46)44-52(48,49)33-15-10-14-32(43-33)41-18-11-13-26-22-38(6,7)45(23-26)36(47)51-37(3,4)5/h10,14-17,19-21,25-26H,8-9,11-13,18,22-24H2,1-7H3,(H,41,43)(H,44,46)/t25?,26-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 760.37 g/mol, XLogP of 8.49, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-[3-fluoro-5-(2-methylhexoxy)phenyl]pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139428814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).