About (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide (PubChem CID 122187736) has the molecular formula C22H40N6O5S
and a molecular weight of 500.67 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide.
Molecular Properties
| Compound Name | (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide |
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| PubChem CID | 122187736 |
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| Molecular Formula | C22H40N6O5S |
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| Molecular Weight | 500.67 g/mol |
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| Exact Mass | 500.28 |
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| IUPAC Name | (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide |
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| SMILES | CC[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/C22H40N6O5S/c1-5-17(26-15(3)30)21(32)28-19(11-7-9-13-25-16(4)34)22(33)27-18(20(23)31)10-6-8-12-24-14(2)29/h17-19H,5-13H2,1-4H3,(H2,23,31)(H,24,29)(H,25,34)(H,26,30)(H,27,33)(H,28,32)/t17-,18-,19-/m0/s1 |
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| InChIKey | FQVDLWWQTFLNAS-FHWLQOOXSA-N |
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| XLogP | -0.23 |
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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 | 17 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.67 |
| LogP ≤ 5 | -0.23 |
| 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-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide (CID 122187736) is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide is CC[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-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The InChIKey is FQVDLWWQTFLNAS-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H40N6O5S/c1-5-17(26-15(3)30)21(32)28-19(11-7-9-13-25-16(4)34)22(33)27-18(20(23)31)10-6-8-12-24-14(2)29/h17-19H,5-13H2,1-4H3,(H2,23,31)(H,24,29)(H,25,34)(H,26,30)(H,27,33)(H,28,32)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide has a molecular weight of 500.67 g/mol, XLogP of -0.23, 17 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-acetamidobutanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide is sourced from PubChem (CID 122187736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).