About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide (PubChem CID 54757795) has the molecular formula C17H31N5O4S
and a molecular weight of 401.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide |
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| PubChem CID | 54757795 |
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| Molecular Formula | C17H31N5O4S |
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| Molecular Weight | 401.53 g/mol |
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| Exact Mass | 401.21 |
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| IUPAC Name | (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide |
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| SMILES | CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(C)=O |
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| InChI | InChI=1S/C17H31N5O4S/c1-10(15(24)18-5)21-17(26)14(8-6-7-9-19-13(4)27)22-16(25)11(2)20-12(3)23/h10-11,14H,6-9H2,1-5H3,(H,18,24)(H,19,27)(H,20,23)(H,21,26)(H,22,25)/t10-,11-,14-/m0/s1 |
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| InChIKey | WKFLKRSAAYPXCE-MJVIPROJSA-N |
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| XLogP | -0.65 |
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| TPSA | 128.43 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 401.53 |
| LogP ≤ 5 | -0.65 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
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)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide (CID 54757795) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide is CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide?
The InChIKey is WKFLKRSAAYPXCE-MJVIPROJSA-N. The full InChI is InChI=1S/C17H31N5O4S/c1-10(15(24)18-5)21-17(26)14(8-6-7-9-19-13(4)27)22-16(25)11(2)20-12(3)23/h10-11,14H,6-9H2,1-5H3,(H,18,24)(H,19,27)(H,20,23)(H,21,26)(H,22,25)/t10-,11-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide has a molecular weight of 401.53 g/mol, XLogP of -0.65, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(ethanethioylamino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 54757795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).