About N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide
N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide (PubChem CID 87760732) has the molecular formula C13H24N4O5S2
and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide.
Molecular Properties
| Compound Name | N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide |
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| PubChem CID | 87760732 |
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| Molecular Formula | C13H24N4O5S2 |
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| Molecular Weight | 380.49 g/mol |
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| Exact Mass | 380.12 |
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| IUPAC Name | N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide |
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| SMILES | CNC(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(=O)NC |
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| InChI | InChI=1S/C13H24N4O5S2/c1-14-10(19)8(5-23)12(21)16-3-7(18)4-17-13(22)9(6-24)11(20)15-2/h7-9,18,23-24H,3-6H2,1-2H3,(H,14,19)(H,15,20)(H,16,21)(H,17,22) |
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| InChIKey | WMEIIAATMREMFQ-UHFFFAOYSA-N |
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| XLogP | -2.84 |
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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 | 10 |
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| Heavy Atoms | 24 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 380.49 |
| LogP ≤ 5 | -2.84 |
| 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-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide?
The IUPAC name of N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide (CID 87760732) is N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide.
What is the SMILES notation for N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide?
The canonical SMILES for N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide is CNC(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(=O)NC.
What is the InChIKey of N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide?
The InChIKey is WMEIIAATMREMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O5S2/c1-14-10(19)8(5-23)12(21)16-3-7(18)4-17-13(22)9(6-24)11(20)15-2/h7-9,18,23-24H,3-6H2,1-2H3,(H,14,19)(H,15,20)(H,16,21)(H,17,22).
What are the key properties of N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide?
N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide has a molecular weight of 380.49 g/mol, XLogP of -2.84, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[[3-(methylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]propyl]-N'-methyl-2-(sulfanylmethyl)propanediamide is sourced from PubChem (CID 87760732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).