tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate

C28H35N5O5S — CID 71736897

IUPACtert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC12CC2CNS(=O)(=O)c1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIInChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-14-5-4-12-28(33)16-22(28)18-31-39(36,37)23-9-6-20(7-10-23)17-30-25(34)21-8-11-24-29-13-15-32(24)19-21/h6-11,13,15,19,22,31H,4-5,12,14,16-18H2,1-3H3,(H,30,34)
InChIKeyJGDJVTJXDZYVKL-UHFFFAOYSA-N
MW553.69 g/mol
LogP3.72
Rot. Bonds7

About tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate

tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate (PubChem CID 71736897) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate
PubChem CID71736897
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Nametert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC12CC2CNS(=O)(=O)c1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIInChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-14-5-4-12-28(33)16-22(28)18-31-39(36,37)23-9-6-20(7-10-23)17-30-25(34)21-8-11-24-29-13-15-32(24)19-21/h6-11,13,15,19,22,31H,4-5,12,14,16-18H2,1-3H3,(H,30,34)
InChIKeyJGDJVTJXDZYVKL-UHFFFAOYSA-N
XLogP3.72
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate (CID 71736897) is tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1CCCCC12CC2CNS(=O)(=O)c1ccc(CNC(=O)c2ccc3nccn3c2)cc1.
What is the InChIKey of tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate?
The InChIKey is JGDJVTJXDZYVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-27(2,3)38-26(35)33-14-5-4-12-28(33)16-22(28)18-31-39(36,37)23-9-6-20(7-10-23)17-30-25(34)21-8-11-24-29-13-15-32(24)19-21/h6-11,13,15,19,22,31H,4-5,12,14,16-18H2,1-3H3,(H,30,34).
What are the key properties of tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate?
tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate has a molecular weight of 553.69 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonylamino]methyl]-4-azaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 71736897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).