About [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium
[[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium (PubChem CID 130421295) has the molecular formula C26H34N3O6S2+
and a molecular weight of 548.71 g/mol. Its IUPAC name is [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium.
Molecular Properties
| Compound Name | [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium |
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| PubChem CID | 130421295 |
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| Molecular Formula | C26H34N3O6S2+ |
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| Molecular Weight | 548.71 g/mol |
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| Exact Mass | 548.19 |
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| IUPAC Name | [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium |
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| SMILES | C[C@H](C(=O)OCON[N+](=O)N1CCCC1)c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1 |
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| InChI | InChI=1S/C26H34N3O6S2/c1-19(26(31)33-18-34-27-29(32)28-13-4-5-14-28)20-8-9-22-17-23(11-10-21(22)16-20)35-25(30)7-3-2-6-24-12-15-36-37-24/h8-11,16-17,19,24H,2-7,12-15,18H2,1H3,(H,27,32)/q+1/t19-,24+/m0/s1 |
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| InChIKey | DTSRQBGFOMYUTQ-YADARESESA-N |
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| XLogP | 5.29 |
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| TPSA | 97.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.71 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium?
The IUPAC name of [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium (CID 130421295) is [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium.
What is the SMILES notation for [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium?
The canonical SMILES for [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium is C[C@H](C(=O)OCON[N+](=O)N1CCCC1)c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.
What is the InChIKey of [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium?
The InChIKey is DTSRQBGFOMYUTQ-YADARESESA-N. The full InChI is InChI=1S/C26H34N3O6S2/c1-19(26(31)33-18-34-27-29(32)28-13-4-5-14-28)20-8-9-22-17-23(11-10-21(22)16-20)35-25(30)7-3-2-6-24-12-15-36-37-24/h8-11,16-17,19,24H,2-7,12-15,18H2,1H3,(H,27,32)/q+1/t19-,24+/m0/s1.
What are the key properties of [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium?
[[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium has a molecular weight of 548.71 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-[6-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]naphthalen-2-yl]propanoyl]oxymethoxyamino]-oxo-pyrrolidin-1-ylazanium is sourced from PubChem (CID 130421295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).