About [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate
[(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 56655503) has the molecular formula C42H80N2O8Se
and a molecular weight of 820.07 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate.
Molecular Properties
| Compound Name | [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate |
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| PubChem CID | 56655503 |
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| Molecular Formula | C42H80N2O8Se |
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| Molecular Weight | 820.07 g/mol |
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| Exact Mass | 820.51 |
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| IUPAC Name | [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate |
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| SMILES | CCCCCCCCCCCCCCCC(=O)OC[C@H](C[Se]C[C@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C42H80N2O8Se/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(46)51-33-36(34-53-35-37(43)41(48)44-38(32-45)42(49)50-3)52-40(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-38,45H,4-35,43H2,1-3H3,(H,44,48)/t36-,37+,38+/m1/s1 |
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| InChIKey | JERMHGJUFLTPSB-XWTVRQILSA-N |
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| XLogP | 8.92 |
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| TPSA | 154.25 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 39 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 820.07 |
| LogP ≤ 5 | 8.92 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate (CID 56655503) is [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](C[Se]C[C@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is JERMHGJUFLTPSB-XWTVRQILSA-N. The full InChI is InChI=1S/C42H80N2O8Se/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(46)51-33-36(34-53-35-37(43)41(48)44-38(32-45)42(49)50-3)52-40(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-38,45H,4-35,43H2,1-3H3,(H,44,48)/t36-,37+,38+/m1/s1.
What are the key properties of [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 820.07 g/mol, XLogP of 8.92, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-2-amino-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]selanyl-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 56655503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).