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

C40H54F2N6O7S — CID 176791676

IUPAC2-[[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
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C40H54F2N6O7S/c1-26(2)33(44-37(51)55-38(3,4)5)36(50)54-21-22-56(52,53)45-28-7-8-30(31(24-28)47-17-12-39(10-11-39)13-18-47)35(49)43-29-23-27-9-16-46(6)34(27)32(25-29)48-19-14-40(41,42)15-20-48/h7-9,16,23-26,33,45H,10-15,17-22H2,1-6H3,(H,43,49)(H,44,51)/t33-/m0/s1
InChIKeyWEUMZTISNWCJJZ-XIFFEERXSA-N
MW800.97 g/mol
LogP6.88
Rot. Bonds12

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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

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 (PubChem CID 176791676) has the molecular formula C40H54F2N6O7S and a molecular weight of 800.97 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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID176791676
Molecular FormulaC40H54F2N6O7S
Molecular Weight800.97 g/mol
Exact Mass800.37
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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C40H54F2N6O7S/c1-26(2)33(44-37(51)55-38(3,4)5)36(50)54-21-22-56(52,53)45-28-7-8-30(31(24-28)47-17-12-39(10-11-39)13-18-47)35(49)43-29-23-27-9-16-46(6)34(27)32(25-29)48-19-14-40(41,42)15-20-48/h7-9,16,23-26,33,45H,10-15,17-22H2,1-6H3,(H,43,49)(H,44,51)/t33-/m0/s1
InChIKeyWEUMZTISNWCJJZ-XIFFEERXSA-N
XLogP6.88
TPSA151.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 56.88
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)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate 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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 176791676) 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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WEUMZTISNWCJJZ-XIFFEERXSA-N. The full InChI is InChI=1S/C40H54F2N6O7S/c1-26(2)33(44-37(51)55-38(3,4)5)36(50)54-21-22-56(52,53)45-28-7-8-30(31(24-28)47-17-12-39(10-11-39)13-18-47)35(49)43-29-23-27-9-16-46(6)34(27)32(25-29)48-19-14-40(41,42)15-20-48/h7-9,16,23-26,33,45H,10-15,17-22H2,1-6H3,(H,43,49)(H,44,51)/t33-/m0/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 (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
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 has a molecular weight of 800.97 g/mol, XLogP of 6.88, 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)-1-methylindol-5-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 176791676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).