tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate

C33H40N4O4 — CID 67910181

About tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate

tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (PubChem CID 67910181) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• PubChem CID: 67910181
• Molecular Formula: C33H40N4O4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.30
• IUPAC Name: tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate
• SMILES: CCCCC(=O)Nc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2n1
• InChI: InChI=1S/C33H40N4O4/c1-6-8-14-29-34-26-20-21-28(35-30(38)15-9-7-2)36-31(26)37(29)22-23-16-18-24(19-17-23)25-12-10-11-13-27(25)40-32(39)41-33(3,4)5/h10-13,16-21H,6-9,14-15,22H2,1-5H3,(H,35,36,38)
• InChIKey: IPYXGLJHMBSROP-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The IUPAC name of tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate (CID 67910181) is tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is CCCCC(=O)Nc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4OC(=O)OC(C)(C)C)cc3)c2n1.

What is the InChIKey of tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

The InChIKey is IPYXGLJHMBSROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-6-8-14-29-34-26-20-21-28(35-30(38)15-9-7-2)36-31(26)37(29)22-23-16-18-24(19-17-23)25-12-10-11-13-27(25)40-32(39)41-33(3,4)5/h10-13,16-21H,6-9,14-15,22H2,1-5H3,(H,35,36,38).

What are the key properties of tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate?

tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate has a molecular weight of 556.71 g/mol, XLogP of 7.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[4-[[2-butyl-5-(pentanoylamino)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl] carbonate is sourced from PubChem (CID 67910181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).