2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate

C19H24N4O5 — CID 42628388

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)NCCOC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIInChI=1S/C19H24N4O5/c1-19(2,3)28-18(26)20-9-10-27-17(25)15-14(22-12-23-15)16(24)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,26)(H,21,24)(H,22,23)
InChIKeyKTKIFBVRKOFUGQ-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.02
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate (PubChem CID 42628388) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate
PubChem CID42628388
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)NCCOC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIInChI=1S/C19H24N4O5/c1-19(2,3)28-18(26)20-9-10-27-17(25)15-14(22-12-23-15)16(24)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,26)(H,21,24)(H,22,23)
InChIKeyKTKIFBVRKOFUGQ-UHFFFAOYSA-N
XLogP2.02
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate (CID 42628388) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate is CC(C)(C)OC(=O)NCCOC(=O)c1[nH]cnc1C(=O)NCc1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate?
The InChIKey is KTKIFBVRKOFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-19(2,3)28-18(26)20-9-10-27-17(25)15-14(22-12-23-15)16(24)21-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,26)(H,21,24)(H,22,23).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 4-(benzylcarbamoyl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 42628388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).