1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate

C19H32N4O6 — CID 59423856

IUPAC1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)OC(=O)n1ccnc1
InChIInChI=1S/C19H32N4O6/c1-18(2,3)28-15(24)21-10-8-7-9-14(22-16(25)29-19(4,5)6)27-17(26)23-12-11-20-13-23/h11-14H,7-10H2,1-6H3,(H,21,24)(H,22,25)
InChIKeyHYTRJPFPXIQYHY-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.41
Rot. Bonds7

About 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate

1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate (PubChem CID 59423856) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate.

Molecular Properties

Compound Name1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate
PubChem CID59423856
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Name1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)OC(=O)n1ccnc1
InChIInChI=1S/C19H32N4O6/c1-18(2,3)28-15(24)21-10-8-7-9-14(22-16(25)29-19(4,5)6)27-17(26)23-12-11-20-13-23/h11-14H,7-10H2,1-6H3,(H,21,24)(H,22,25)
InChIKeyHYTRJPFPXIQYHY-UHFFFAOYSA-N
XLogP3.41
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.41
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate?
The IUPAC name of 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate (CID 59423856) is 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate.
What is the SMILES notation for 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate?
The canonical SMILES for 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate is CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)OC(=O)n1ccnc1.
What is the InChIKey of 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate?
The InChIKey is HYTRJPFPXIQYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-18(2,3)28-15(24)21-10-8-7-9-14(22-16(25)29-19(4,5)6)27-17(26)23-12-11-20-13-23/h11-14H,7-10H2,1-6H3,(H,21,24)(H,22,25).
What are the key properties of 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate?
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate is sourced from PubChem (CID 59423856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).