About (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide (PubChem CID 122187734) has the molecular formula C24H44N6O5S
and a molecular weight of 528.72 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide.
Molecular Properties
| Compound Name | (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide |
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| PubChem CID | 122187734 |
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| Molecular Formula | C24H44N6O5S |
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| Molecular Weight | 528.72 g/mol |
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| Exact Mass | 528.31 |
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| IUPAC Name | (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide |
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| SMILES | CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O |
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| InChI | InChI=1S/C24H44N6O5S/c1-5-6-11-20(28-17(3)32)23(34)30-21(13-8-10-15-27-18(4)36)24(35)29-19(22(25)33)12-7-9-14-26-16(2)31/h19-21H,5-15H2,1-4H3,(H2,25,33)(H,26,31)(H,27,36)(H,28,32)(H,29,35)(H,30,34)/t19-,20-,21-/m0/s1 |
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| InChIKey | LYVMXHPJNVMUKZ-ACRUOGEOSA-N |
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| XLogP | 0.55 |
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| TPSA | 171.52 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.72 |
| LogP ≤ 5 | 0.55 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide (CID 122187734) is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide is CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O.
What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The InChIKey is LYVMXHPJNVMUKZ-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H44N6O5S/c1-5-6-11-20(28-17(3)32)23(34)30-21(13-8-10-15-27-18(4)36)24(35)29-19(22(25)33)12-7-9-14-26-16(2)31/h19-21H,5-15H2,1-4H3,(H2,25,33)(H,26,31)(H,27,36)(H,28,32)(H,29,35)(H,30,34)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide has a molecular weight of 528.72 g/mol, XLogP of 0.55, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide is sourced from PubChem (CID 122187734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).