2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate

C34H45F2N5O6S — CID 176791578

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate
SMILESCC[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3c(c(N4CCC(F)(F)CC4)c2)OCCC3)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C34H45F2N5O6S/c1-2-27(37)32(43)47-18-19-48(44,45)39-24-5-6-26(28(21-24)40-13-9-33(7-8-33)10-14-40)31(42)38-25-20-23-4-3-17-46-30(23)29(22-25)41-15-11-34(35,36)12-16-41/h5-6,20-22,27,39H,2-4,7-19,37H2,1H3,(H,38,42)/t27-/m1/s1
InChIKeyNEMFEXVYNWVVPZ-HHHXNRCGSA-N
MW689.83 g/mol
LogP4.90
Rot. Bonds11

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate (PubChem CID 176791578) has the molecular formula C34H45F2N5O6S and a molecular weight of 689.83 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate.

Molecular Properties

Compound Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate
PubChem CID176791578
Molecular FormulaC34H45F2N5O6S
Molecular Weight689.83 g/mol
Exact Mass689.31
IUPAC Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate
SMILESCC[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3c(c(N4CCC(F)(F)CC4)c2)OCCC3)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C34H45F2N5O6S/c1-2-27(37)32(43)47-18-19-48(44,45)39-24-5-6-26(28(21-24)40-13-9-33(7-8-33)10-14-40)31(42)38-25-20-23-4-3-17-46-30(23)29(22-25)41-15-11-34(35,36)12-16-41/h5-6,20-22,27,39H,2-4,7-19,37H2,1H3,(H,38,42)/t27-/m1/s1
InChIKeyNEMFEXVYNWVVPZ-HHHXNRCGSA-N
XLogP4.90
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.83
LogP ≤ 54.90
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)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate with MolForge

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Related Compounds

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2S)-2-amino-3-methylpentanoate
CID 176791847
N-[7-(4,4-difluoropiperidin-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-4-(ethylsulfonylamino)-2-(6-methyl-3-azabicyclo[4.1.0]heptan-3-yl)benzamide
CID 172594477
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
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
CID 176791898
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
CID 176791692
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 176791676
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 176791574
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170563413
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170179150
6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
CID 170331358
2-[4-(difluoromethylidene)piperidin-1-yl]-N-[3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 167273029
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methyl-4-pyridinyl]-4-[(1-hydroxycyclopropyl)methylsulfonylamino]benzamide
CID 175946612

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)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate?
The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate (CID 176791578) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate.
What is the SMILES notation for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate?
The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate is CC[C@@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3c(c(N4CCC(F)(F)CC4)c2)OCCC3)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)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate?
The InChIKey is NEMFEXVYNWVVPZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H45F2N5O6S/c1-2-27(37)32(43)47-18-19-48(44,45)39-24-5-6-26(28(21-24)40-13-9-33(7-8-33)10-14-40)31(42)38-25-20-23-4-3-17-46-30(23)29(22-25)41-15-11-34(35,36)12-16-41/h5-6,20-22,27,39H,2-4,7-19,37H2,1H3,(H,38,42)/t27-/m1/s1.
What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate has a molecular weight of 689.83 g/mol, XLogP of 4.90, 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)-3,4-dihydro-2H-chromen-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-aminobutanoate is sourced from PubChem (CID 176791578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).