About N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 59697103) has the molecular formula C27H25N3O5S
and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide.
Molecular Properties
| Compound Name | N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide |
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| PubChem CID | 59697103 |
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| Molecular Formula | C27H25N3O5S |
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| Molecular Weight | 503.58 g/mol |
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| Exact Mass | 503.15 |
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| IUPAC Name | N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide |
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| SMILES | COc1ccccc1SCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO |
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| InChI | InChI=1S/C27H25N3O5S/c1-35-23-9-5-6-10-24(23)36-18-25(31)28-17-22(27(33)30-34)29-26(32)21-15-13-20(14-16-21)12-11-19-7-3-2-4-8-19/h2-10,13-16,22,34H,17-18H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t22-/m0/s1 |
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| InChIKey | DLKBJBWQORBJGQ-QFIPXVFZSA-N |
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| XLogP | 2.61 |
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| TPSA | 116.76 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 503.58 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide (CID 59697103) is N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide is COc1ccccc1SCC(=O)NC[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is DLKBJBWQORBJGQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-35-23-9-5-6-10-24(23)36-18-25(31)28-17-22(27(33)30-34)29-26(32)21-15-13-20(14-16-21)12-11-19-7-3-2-4-8-19/h2-10,13-16,22,34H,17-18H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 503.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(hydroxyamino)-3-[[2-(2-methoxyphenyl)sulfanylacetyl]amino]-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 59697103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).