2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate

C35H46F2N6O5S — CID 176791752

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-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)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C35H46F2N6O5S/c1-23(2)30(38)33(45)48-18-19-49(46,47)40-25-4-5-27(28(21-25)42-14-9-34(7-8-34)10-15-42)32(44)39-26-20-24-6-13-41(3)31(24)29(22-26)43-16-11-35(36,37)12-17-43/h4-6,13,20-23,30,40H,7-12,14-19,38H2,1-3H3,(H,39,44)/t30-/m1/s1
InChIKeyJYOGEIDARGIMAY-SSEXGKCCSA-N
MW700.85 g/mol
LogP5.31
Rot. Bonds11

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate (PubChem CID 176791752) has the molecular formula C35H46F2N6O5S and a molecular weight of 700.85 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
PubChem CID176791752
Molecular FormulaC35H46F2N6O5S
Molecular Weight700.85 g/mol
Exact Mass700.32
IUPAC Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-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)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C35H46F2N6O5S/c1-23(2)30(38)33(45)48-18-19-49(46,47)40-25-4-5-27(28(21-25)42-14-9-34(7-8-34)10-15-42)32(44)39-26-20-24-6-13-41(3)31(24)29(22-26)43-16-11-35(36,37)12-17-43/h4-6,13,20-23,30,40H,7-12,14-19,38H2,1-3H3,(H,39,44)/t30-/m1/s1
InChIKeyJYOGEIDARGIMAY-SSEXGKCCSA-N
XLogP5.31
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-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-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate (CID 176791752) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-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-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-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)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
The InChIKey is JYOGEIDARGIMAY-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H46F2N6O5S/c1-23(2)30(38)33(45)48-18-19-49(46,47)40-25-4-5-27(28(21-25)42-14-9-34(7-8-34)10-15-42)32(44)39-26-20-24-6-13-41(3)31(24)29(22-26)43-16-11-35(36,37)12-17-43/h4-6,13,20-23,30,40H,7-12,14-19,38H2,1-3H3,(H,39,44)/t30-/m1/s1.
What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate has a molecular weight of 700.85 g/mol, XLogP of 5.31, 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-[[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate is sourced from PubChem (CID 176791752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).