About N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide
N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide (PubChem CID 87760934) has the molecular formula C15H28N4O5S2
and a molecular weight of 408.55 g/mol. Its IUPAC name is N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide.
Molecular Properties
| Compound Name | N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide |
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| PubChem CID | 87760934 |
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| Molecular Formula | C15H28N4O5S2 |
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| Molecular Weight | 408.55 g/mol |
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| Exact Mass | 408.15 |
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| IUPAC Name | N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide |
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| SMILES | CCNC(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(=O)NCC |
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| InChI | InChI=1S/C15H28N4O5S2/c1-3-16-12(21)10(7-25)14(23)18-5-9(20)6-19-15(24)11(8-26)13(22)17-4-2/h9-11,20,25-26H,3-8H2,1-2H3,(H,16,21)(H,17,22)(H,18,23)(H,19,24) |
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| InChIKey | DKAQZYORWBTSHO-UHFFFAOYSA-N |
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| XLogP | -2.06 |
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| TPSA | 136.63 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 408.55 |
| LogP ≤ 5 | -2.06 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide?
The IUPAC name of N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide (CID 87760934) is N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide.
What is the SMILES notation for N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide?
The canonical SMILES for N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide is CCNC(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(=O)NCC.
What is the InChIKey of N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide?
The InChIKey is DKAQZYORWBTSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5S2/c1-3-16-12(21)10(7-25)14(23)18-5-9(20)6-19-15(24)11(8-26)13(22)17-4-2/h9-11,20,25-26H,3-8H2,1-2H3,(H,16,21)(H,17,22)(H,18,23)(H,19,24).
What are the key properties of N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide?
N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide has a molecular weight of 408.55 g/mol, XLogP of -2.06, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-[[3-(ethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide is sourced from PubChem (CID 87760934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).