tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate

C26H36N4O6 — CID 178024578

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate (PubChem CID 178024578) has the molecular formula C26H36N4O6 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate
• PubChem CID: 178024578
• Molecular Formula: C26H36N4O6
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.26
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12
• InChI: InChI=1S/C26H36N4O6/c1-24(2,3)34-21(31)27-15-11-10-13-18-17-28-20-19(14-12-16-29(18)20)30(22(32)35-25(4,5)6)23(33)36-26(7,8)9/h12,14,16-17H,11,15H2,1-9H3,(H,27,31)
• InChIKey: WXEGHYGUSGTWJZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate (CID 178024578) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate is CC(C)(C)OC(=O)NCCC#Cc1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccn12.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

The InChIKey is WXEGHYGUSGTWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O6/c1-24(2,3)34-21(31)27-15-11-10-13-18-17-28-20-19(14-12-16-29(18)20)30(22(32)35-25(4,5)6)23(33)36-26(7,8)9/h12,14,16-17H,11,15H2,1-9H3,(H,27,31).

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate has a molecular weight of 500.60 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]imidazo[1,2-a]pyridin-8-yl]carbamate is sourced from PubChem (CID 178024578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).