About (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide
(2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (PubChem CID 170555418) has the molecular formula C25H24N6O4S2
and a molecular weight of 536.64 g/mol. Its IUPAC name is (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.
Molecular Properties
| Compound Name | (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide |
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| PubChem CID | 170555418 |
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| Molecular Formula | C25H24N6O4S2 |
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| Molecular Weight | 536.64 g/mol |
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| Exact Mass | 536.13 |
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| IUPAC Name | (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide |
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| SMILES | CN(Cc1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)nn1)S(=O)(=O)c1ccc(-c2ccccc2)s1 |
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| InChI | InChI=1S/C25H24N6O4S2/c1-30(37(34,35)24-12-11-23(36-24)17-7-3-2-4-8-17)15-19-16-31(29-27-19)22(25(32)28-33)13-18-14-26-21-10-6-5-9-20(18)21/h2-12,14,16,22,26,33H,13,15H2,1H3,(H,28,32)/t22-/m0/s1 |
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| InChIKey | VTEIOQBDBWANGM-QFIPXVFZSA-N |
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| XLogP | 3.60 |
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| TPSA | 133.21 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 536.64 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The IUPAC name of (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide (CID 170555418) is (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide.
What is the SMILES notation for (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The canonical SMILES for (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is CN(Cc1cn([C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)nn1)S(=O)(=O)c1ccc(-c2ccccc2)s1.
What is the InChIKey of (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
The InChIKey is VTEIOQBDBWANGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N6O4S2/c1-30(37(34,35)24-12-11-23(36-24)17-7-3-2-4-8-17)15-19-16-31(29-27-19)22(25(32)28-33)13-18-14-26-21-10-6-5-9-20(18)21/h2-12,14,16,22,26,33H,13,15H2,1H3,(H,28,32)/t22-/m0/s1.
What are the key properties of (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide?
(2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide has a molecular weight of 536.64 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-hydroxy-3-(1H-indol-3-yl)-2-[4-[[methyl-(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]propanamide is sourced from PubChem (CID 170555418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).