About tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate
tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate (PubChem CID 161010289) has the molecular formula C26H37FN2O7S
and a molecular weight of 540.65 g/mol. Its IUPAC name is tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate |
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| PubChem CID | 161010289 |
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| Molecular Formula | C26H37FN2O7S |
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| Molecular Weight | 540.65 g/mol |
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| Exact Mass | 540.23 |
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| IUPAC Name | tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate |
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| SMILES | C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)N(C(=O)OC(C)(C)C)C1=O)c1ccc(F)c(OCC2CC2)c1 |
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| InChI | InChI=1S/C26H37FN2O7S/c1-18(20-10-11-21(27)22(14-20)35-16-19-8-9-19)17-37(33,34)13-7-5-6-12-28-15-23(30)29(24(28)31)25(32)36-26(2,3)4/h10-11,14,18-19H,5-9,12-13,15-17H2,1-4H3/t18-/m0/s1 |
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| InChIKey | MLUCIYHRBFUYLK-SFHVURJKSA-N |
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| XLogP | 4.50 |
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| TPSA | 110.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.65 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate (CID 161010289) is tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate is C[C@@H](CS(=O)(=O)CCCCCN1CC(=O)N(C(=O)OC(C)(C)C)C1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate?
The InChIKey is MLUCIYHRBFUYLK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37FN2O7S/c1-18(20-10-11-21(27)22(14-20)35-16-19-8-9-19)17-37(33,34)13-7-5-6-12-28-15-23(30)29(24(28)31)25(32)36-26(2,3)4/h10-11,14,18-19H,5-9,12-13,15-17H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate?
tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate has a molecular weight of 540.65 g/mol, XLogP of 4.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate is sourced from PubChem (CID 161010289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).