About tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate
tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate (PubChem CID 90763271) has the molecular formula C28H39N3O8S
and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate |
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| PubChem CID | 90763271 |
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| Molecular Formula | C28H39N3O8S |
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| Molecular Weight | 577.70 g/mol |
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| Exact Mass | 577.25 |
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| IUPAC Name | tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate |
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| SMILES | CCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOC)cc1Oc1ncc(NC(=O)OC(C)(C)C)cc1C |
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| InChI | InChI=1S/C28H39N3O8S/c1-7-8-9-16-40(34,35)31-25(32)13-11-21-10-12-23(37-15-14-36-6)18-24(21)38-26-20(2)17-22(19-29-26)30-27(33)39-28(3,4)5/h10-13,17-19H,7-9,14-16H2,1-6H3,(H,30,33)(H,31,32) |
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| InChIKey | MLGPDHDDQVLPHY-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 142.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.70 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate (CID 90763271) is tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate is CCCCCS(=O)(=O)NC(=O)C=Cc1ccc(OCCOC)cc1Oc1ncc(NC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate?
The InChIKey is MLGPDHDDQVLPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O8S/c1-7-8-9-16-40(34,35)31-25(32)13-11-21-10-12-23(37-15-14-36-6)18-24(21)38-26-20(2)17-22(19-29-26)30-27(33)39-28(3,4)5/h10-13,17-19H,7-9,14-16H2,1-6H3,(H,30,33)(H,31,32).
What are the key properties of tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate?
tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate has a molecular weight of 577.70 g/mol, XLogP of 5.20, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 90763271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).