2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate

C20H34N4O6 — CID 59582140

IUPAC2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCC(COC(=O)n1ccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N4O6/c1-19(2,3)29-16(25)22-10-8-7-9-15(23-17(26)30-20(4,5)6)13-28-18(27)24-12-11-21-14-24/h11-12,14-15H,7-10,13H2,1-6H3,(H,22,25)(H,23,26)
InChIKeyATDDKQUVLXCEMK-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.46
Rot. Bonds8

About 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate

2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate (PubChem CID 59582140) has the molecular formula C20H34N4O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate.

Molecular Properties

Compound Name2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate
PubChem CID59582140
Molecular FormulaC20H34N4O6
Molecular Weight426.51 g/mol
Exact Mass426.25
IUPAC Name2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCC(COC(=O)n1ccnc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N4O6/c1-19(2,3)29-16(25)22-10-8-7-9-15(23-17(26)30-20(4,5)6)13-28-18(27)24-12-11-21-14-24/h11-12,14-15H,7-10,13H2,1-6H3,(H,22,25)(H,23,26)
InChIKeyATDDKQUVLXCEMK-UHFFFAOYSA-N
XLogP3.46
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate?
The IUPAC name of 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate (CID 59582140) is 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate.
What is the SMILES notation for 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate?
The canonical SMILES for 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate is CC(C)(C)OC(=O)NCCCCC(COC(=O)n1ccnc1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate?
The InChIKey is ATDDKQUVLXCEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O6/c1-19(2,3)29-16(25)22-10-8-7-9-15(23-17(26)30-20(4,5)6)13-28-18(27)24-12-11-21-14-24/h11-12,14-15H,7-10,13H2,1-6H3,(H,22,25)(H,23,26).
What are the key properties of 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate?
2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate is sourced from PubChem (CID 59582140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).