About N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide
N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide (PubChem CID 11249243) has the molecular formula C27H33N3O5S
and a molecular weight of 511.64 g/mol. Its IUPAC name is N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide |
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| PubChem CID | 11249243 |
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| Molecular Formula | C27H33N3O5S |
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| Molecular Weight | 511.64 g/mol |
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| Exact Mass | 511.21 |
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| IUPAC Name | N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide |
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| SMILES | C[C@H](Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 |
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| InChI | InChI=1S/C27H33N3O5S/c1-19(28-18-26(32)23-11-12-25(31)24(16-23)30-36(2,34)35)13-21-9-6-10-22(14-21)15-27(33)29-17-20-7-4-3-5-8-20/h3-12,14,16,19,26,28,30-32H,13,15,17-18H2,1-2H3,(H,29,33)/t19-,26+/m1/s1 |
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| InChIKey | GCOAKEYCENDCTF-BCHFMIIMSA-N |
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| XLogP | 2.88 |
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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 | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.64 |
| LogP ≤ 5 | 2.88 |
| 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 N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide (CID 11249243) is N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The InChIKey is GCOAKEYCENDCTF-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-19(28-18-26(32)23-11-12-25(31)24(16-23)30-36(2,34)35)13-21-9-6-10-22(14-21)15-27(33)29-17-20-7-4-3-5-8-20/h3-12,14,16,19,26,28,30-32H,13,15,17-18H2,1-2H3,(H,29,33)/t19-,26+/m1/s1.
What are the key properties of N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide?
N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide has a molecular weight of 511.64 g/mol, XLogP of 2.88, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 11249243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).