About tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate
tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (PubChem CID 69449418) has the molecular formula C27H36N4O5S
and a molecular weight of 528.68 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate |
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| PubChem CID | 69449418 |
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| Molecular Formula | C27H36N4O5S |
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| Molecular Weight | 528.68 g/mol |
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| Exact Mass | 528.24 |
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| IUPAC Name | tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate |
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| SMILES | CN(CCC(=O)CNCCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccccc1 |
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| InChI | InChI=1S/C27H36N4O5S/c1-27(2,3)36-26(33)31-19-17-29-25(31)22-12-10-21(11-13-22)14-16-28-20-23(32)15-18-30(4)37(34,35)24-8-6-5-7-9-24/h5-13,28H,14-20H2,1-4H3 |
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| InChIKey | XVVVPISOCHJZCN-UHFFFAOYSA-N |
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| XLogP | 3.10 |
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| TPSA | 108.38 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 528.68 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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 tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate (CID 69449418) is tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is CN(CCC(=O)CNCCc1ccc(C2=NCCN2C(=O)OC(C)(C)C)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
The InChIKey is XVVVPISOCHJZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-27(2,3)36-26(33)31-19-17-29-25(31)22-12-10-21(11-13-22)14-16-28-20-23(32)15-18-30(4)37(34,35)24-8-6-5-7-9-24/h5-13,28H,14-20H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate?
tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 528.68 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[[4-[benzenesulfonyl(methyl)amino]-2-oxobutyl]amino]ethyl]phenyl]-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 69449418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).