tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate

C22H32N4O6 — CID 126509308

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate (PubChem CID 126509308) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate
• PubChem CID: 126509308
• Molecular Formula: C22H32N4O6
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.23
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccc2[nH]1
• InChI: InChI=1S/C22H32N4O6/c1-20(2,3)30-17(27)25-16-23-13-11-10-12-14(15(13)24-16)26(18(28)31-21(4,5)6)19(29)32-22(7,8)9/h10-12H,1-9H3,(H2,23,24,25,27)
• InChIKey: SWRMOBIVQULAPU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 122.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate (CID 126509308) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cccc2[nH]1.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate?

The InChIKey is SWRMOBIVQULAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-20(2,3)30-17(27)25-16-23-13-11-10-12-14(15(13)24-16)26(18(28)31-21(4,5)6)19(29)32-22(7,8)9/h10-12H,1-9H3,(H2,23,24,25,27).

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate has a molecular weight of 448.52 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazol-4-yl]carbamate is sourced from PubChem (CID 126509308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).