2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate

C35H44F2N6O5S — CID 176791850

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3ncccc3c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C35H44F2N6O5S/c1-23(2)30(38)33(45)48-18-19-49(46,47)41-25-5-6-27(28(21-25)42-14-9-34(7-8-34)10-15-42)32(44)40-26-20-24-4-3-13-39-31(24)29(22-26)43-16-11-35(36,37)12-17-43/h3-6,13,20-23,30,41H,7-12,14-19,38H2,1-2H3,(H,40,44)/t30-/m1/s1
InChIKeyXIVNLSIPWDOBTC-SSEXGKCCSA-N
MW698.84 g/mol
LogP5.37
Rot. Bonds11

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate (PubChem CID 176791850) has the molecular formula C35H44F2N6O5S and a molecular weight of 698.84 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
PubChem CID176791850
Molecular FormulaC35H44F2N6O5S
Molecular Weight698.84 g/mol
Exact Mass698.31
IUPAC Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
SMILESCC(C)[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3ncccc3c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C35H44F2N6O5S/c1-23(2)30(38)33(45)48-18-19-49(46,47)41-25-5-6-27(28(21-25)42-14-9-34(7-8-34)10-15-42)32(44)40-26-20-24-4-3-13-39-31(24)29(22-26)43-16-11-35(36,37)12-17-43/h3-6,13,20-23,30,41H,7-12,14-19,38H2,1-2H3,(H,40,44)/t30-/m1/s1
InChIKeyXIVNLSIPWDOBTC-SSEXGKCCSA-N
XLogP5.37
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate (CID 176791850) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate is CC(C)[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3ncccc3c2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The InChIKey is XIVNLSIPWDOBTC-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H44F2N6O5S/c1-23(2)30(38)33(45)48-18-19-49(46,47)41-25-5-6-27(28(21-25)42-14-9-34(7-8-34)10-15-42)32(44)40-26-20-24-4-3-13-39-31(24)29(22-26)43-16-11-35(36,37)12-17-43/h3-6,13,20-23,30,41H,7-12,14-19,38H2,1-2H3,(H,40,44)/t30-/m1/s1.
What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 698.84 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 176791850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).