About 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide
2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide (PubChem CID 11261001) has the molecular formula C28H35N3O5S
and a molecular weight of 525.67 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide.
Molecular Properties
| Compound Name | 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide |
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| PubChem CID | 11261001 |
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| Molecular Formula | C28H35N3O5S |
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| Molecular Weight | 525.67 g/mol |
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| Exact Mass | 525.23 |
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| IUPAC Name | 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide |
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| SMILES | C[C@H](Cc1cccc(CC(=O)NCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 |
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| InChI | InChI=1S/C28H35N3O5S/c1-20(30-19-27(33)24-11-12-26(32)25(18-24)31-37(2,35)36)15-22-9-6-10-23(16-22)17-28(34)29-14-13-21-7-4-3-5-8-21/h3-12,16,18,20,27,30-33H,13-15,17,19H2,1-2H3,(H,29,34)/t20-,27+/m1/s1 |
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| InChIKey | KUDLPNNYWPDQJU-HRFSGMKKSA-N |
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| XLogP | 2.92 |
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| TPSA | 127.76 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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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 | 525.67 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide (CID 11261001) is 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide is C[C@H](Cc1cccc(CC(=O)NCCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide?
The InChIKey is KUDLPNNYWPDQJU-HRFSGMKKSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-20(30-19-27(33)24-11-12-26(32)25(18-24)31-37(2,35)36)15-22-9-6-10-23(16-22)17-28(34)29-14-13-21-7-4-3-5-8-21/h3-12,16,18,20,27,30-33H,13-15,17,19H2,1-2H3,(H,29,34)/t20-,27+/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide?
2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide has a molecular weight of 525.67 g/mol, XLogP of 2.92, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 11261001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).