tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate

C23H29IN4O4 — CID 90878732

IUPACtert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate
SMILESCC(C)C(c1ncc(-c2ccc(I)cc2)[nH]1)n1c(O)c(CCC(=O)OC(C)(C)C)[nH]c1=O
InChIInChI=1S/C23H29IN4O4/c1-13(2)19(20-25-12-17(26-20)14-6-8-15(24)9-7-14)28-21(30)16(27-22(28)31)10-11-18(29)32-23(3,4)5/h6-9,12-13,19,30H,10-11H2,1-5H3,(H,25,26)(H,27,31)
InChIKeyFOVZTYVZUGFMSN-UHFFFAOYSA-N
MW552.41 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate

tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate (PubChem CID 90878732) has the molecular formula C23H29IN4O4 and a molecular weight of 552.41 g/mol. Its IUPAC name is tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate
PubChem CID90878732
Molecular FormulaC23H29IN4O4
Molecular Weight552.41 g/mol
Exact Mass552.12
IUPAC Nametert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate
SMILESCC(C)C(c1ncc(-c2ccc(I)cc2)[nH]1)n1c(O)c(CCC(=O)OC(C)(C)C)[nH]c1=O
InChIInChI=1S/C23H29IN4O4/c1-13(2)19(20-25-12-17(26-20)14-6-8-15(24)9-7-14)28-21(30)16(27-22(28)31)10-11-18(29)32-23(3,4)5/h6-9,12-13,19,30H,10-11H2,1-5H3,(H,25,26)(H,27,31)
InChIKeyFOVZTYVZUGFMSN-UHFFFAOYSA-N
XLogP4.40
TPSA113.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.41
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate (CID 90878732) is tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate is CC(C)C(c1ncc(-c2ccc(I)cc2)[nH]1)n1c(O)c(CCC(=O)OC(C)(C)C)[nH]c1=O.
What is the InChIKey of tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate?
The InChIKey is FOVZTYVZUGFMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29IN4O4/c1-13(2)19(20-25-12-17(26-20)14-6-8-15(24)9-7-14)28-21(30)16(27-22(28)31)10-11-18(29)32-23(3,4)5/h6-9,12-13,19,30H,10-11H2,1-5H3,(H,25,26)(H,27,31).
What are the key properties of tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate?
tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate has a molecular weight of 552.41 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-hydroxy-3-[1-[5-(4-iodophenyl)-1H-imidazol-2-yl]-2-methylpropyl]-2-oxo-1H-imidazol-5-yl]propanoate is sourced from PubChem (CID 90878732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).