About (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide
(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide (PubChem CID 139456257) has the molecular formula C17H36N4O4
and a molecular weight of 360.50 g/mol. Its IUPAC name is (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide.
Molecular Properties
| Compound Name | (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide |
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| PubChem CID | 139456257 |
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| Molecular Formula | C17H36N4O4 |
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| Molecular Weight | 360.50 g/mol |
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| Exact Mass | 360.27 |
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| IUPAC Name | (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide |
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| SMILES | CCCC[C@H](NC(O)C(N[C@H](C)O)C(C)C)C(=O)NCCCC(N)=O |
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| InChI | InChI=1S/C17H36N4O4/c1-5-6-8-13(16(24)19-10-7-9-14(18)23)21-17(25)15(11(2)3)20-12(4)22/h11-13,15,17,20-22,25H,5-10H2,1-4H3,(H2,18,23)(H,19,24)/t12-,13-,15?,17?/m0/s1 |
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| InChIKey | WSZLCEUDOAFUNW-CFUBCSQMSA-N |
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| XLogP | -0.21 |
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| TPSA | 136.71 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 360.50 |
| LogP ≤ 5 | -0.21 |
| 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': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide?
The IUPAC name of (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide (CID 139456257) is (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide?
The canonical SMILES for (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide is CCCC[C@H](NC(O)C(N[C@H](C)O)C(C)C)C(=O)NCCCC(N)=O.
What is the InChIKey of (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide?
The InChIKey is WSZLCEUDOAFUNW-CFUBCSQMSA-N. The full InChI is InChI=1S/C17H36N4O4/c1-5-6-8-13(16(24)19-10-7-9-14(18)23)21-17(25)15(11(2)3)20-12(4)22/h11-13,15,17,20-22,25H,5-10H2,1-4H3,(H2,18,23)(H,19,24)/t12-,13-,15?,17?/m0/s1.
What are the key properties of (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide?
(2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide has a molecular weight of 360.50 g/mol, XLogP of -0.21, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-4-oxobutyl)-2-[[1-hydroxy-2-[[(1S)-1-hydroxyethyl]amino]-3-methylbutyl]amino]hexanamide is sourced from PubChem (CID 139456257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).