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

C34H46F2N6O6S — CID 176791847

IUPAC2-[[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
SMILESCCC(C)[C@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3c(c(N4CCC(F)(F)CC4)n2)OCC3)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C34H46F2N6O6S/c1-3-22(2)28(37)32(44)48-18-19-49(45,46)40-24-4-5-25(26(21-24)41-13-9-33(7-8-33)10-14-41)31(43)39-27-20-23-6-17-47-29(23)30(38-27)42-15-11-34(35,36)12-16-42/h4-5,20-22,28,40H,3,6-19,37H2,1-2H3,(H,38,39,43)/t22?,28-/m0/s1
InChIKeyMRMWZNVUXXUQHA-WNWQKLGWSA-N
MW704.84 g/mol
LogP4.54
Rot. Bonds12

About 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

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 (PubChem CID 176791847) has the molecular formula C34H46F2N6O6S and a molecular weight of 704.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID176791847
Molecular FormulaC34H46F2N6O6S
Molecular Weight704.84 g/mol
Exact Mass704.32
IUPAC Name2-[[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
SMILESCCC(C)[C@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3c(c(N4CCC(F)(F)CC4)n2)OCC3)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C34H46F2N6O6S/c1-3-22(2)28(37)32(44)48-18-19-49(45,46)40-24-4-5-25(26(21-24)41-13-9-33(7-8-33)10-14-41)31(43)39-27-20-23-6-17-47-29(23)30(38-27)42-15-11-34(35,36)12-16-42/h4-5,20-22,28,40H,3,6-19,37H2,1-2H3,(H,38,39,43)/t22?,28-/m0/s1
InChIKeyMRMWZNVUXXUQHA-WNWQKLGWSA-N
XLogP4.54
TPSA156.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.84
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2S)-2-amino-3-methylpentanoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)[C@H](N)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc3c(c(N4CCC(F)(F)CC4)n2)OCC3)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)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2S)-2-amino-3-methylpentanoate?
The InChIKey is MRMWZNVUXXUQHA-WNWQKLGWSA-N. The full InChI is InChI=1S/C34H46F2N6O6S/c1-3-22(2)28(37)32(44)48-18-19-49(45,46)40-24-4-5-25(26(21-24)41-13-9-33(7-8-33)10-14-41)31(43)39-27-20-23-6-17-47-29(23)30(38-27)42-15-11-34(35,36)12-16-42/h4-5,20-22,28,40H,3,6-19,37H2,1-2H3,(H,38,39,43)/t22?,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 704.84 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 10 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)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 176791847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).