About [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide
[(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide (PubChem CID 44590164) has the molecular formula C26H33BrN2O6S
and a molecular weight of 581.53 g/mol. Its IUPAC name is [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide.
Molecular Properties
| Compound Name | [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide |
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| PubChem CID | 44590164 |
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| Molecular Formula | C26H33BrN2O6S |
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| Molecular Weight | 581.53 g/mol |
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| Exact Mass | 580.12 |
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| IUPAC Name | [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide |
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| SMILES | C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCCc1ccccc1)C(=O)O.[Br-] |
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| InChI | InChI=1S/C26H32N2O6S.BrH/c1-35(2)18-21(29)13-14-22(25(31)32)27-24(30)23(17-20-11-7-4-8-12-20)28-26(33)34-16-15-19-9-5-3-6-10-19;/h3-12,22-23H,13-18H2,1-2H3,(H2-,27,28,30,31,32,33);1H/t22-,23-;/m0./s1 |
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| InChIKey | WGDOHMZTWJNPTQ-SJEIDVEUSA-N |
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| XLogP | -0.63 |
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| TPSA | 121.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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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 | 581.53 |
| LogP ≤ 5 | -0.63 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide?
The IUPAC name of [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide (CID 44590164) is [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide.
What is the SMILES notation for [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide?
The canonical SMILES for [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide is C[S+](C)CC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCCc1ccccc1)C(=O)O.[Br-].
What is the InChIKey of [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide?
The InChIKey is WGDOHMZTWJNPTQ-SJEIDVEUSA-N. The full InChI is InChI=1S/C26H32N2O6S.BrH/c1-35(2)18-21(29)13-14-22(25(31)32)27-24(30)23(17-20-11-7-4-8-12-20)28-26(33)34-16-15-19-9-5-3-6-10-19;/h3-12,22-23H,13-18H2,1-2H3,(H2-,27,28,30,31,32,33);1H/t22-,23-;/m0./s1.
What are the key properties of [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide?
[(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide has a molecular weight of 581.53 g/mol, XLogP of -0.63, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-carboxy-2-oxo-5-[[(2S)-3-phenyl-2-(2-phenylethoxycarbonylamino)propanoyl]amino]pentyl]-dimethylsulfanium bromide is sourced from PubChem (CID 44590164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).