About [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane
[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane (PubChem CID 164556609) has the molecular formula C32H66N2O10
and a molecular weight of 638.88 g/mol. Its IUPAC name is [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane.
Molecular Properties
| Compound Name | [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane |
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| PubChem CID | 164556609 |
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| Molecular Formula | C32H66N2O10 |
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| Molecular Weight | 638.88 g/mol |
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| Exact Mass | 638.47 |
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| IUPAC Name | [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane |
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| SMILES | CC.CC.CC.CCCN(CC(=O)OCCC(O)C(O)CCOC(=O)CN(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H48N2O10.3C2H6/c1-9-13-27(23(33)37-25(3,4)5)17-21(31)35-15-11-19(29)20(30)12-16-36-22(32)18-28(14-10-2)24(34)38-26(6,7)8;3*1-2/h19-20,29-30H,9-18H2,1-8H3;3*1-2H3 |
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| InChIKey | PLCKHAWTLOWCLG-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 152.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.88 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane?
The IUPAC name of [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane (CID 164556609) is [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane.
What is the SMILES notation for [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane?
The canonical SMILES for [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane is CC.CC.CC.CCCN(CC(=O)OCCC(O)C(O)CCOC(=O)CN(CCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane?
The InChIKey is PLCKHAWTLOWCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O10.3C2H6/c1-9-13-27(23(33)37-25(3,4)5)17-21(31)35-15-11-19(29)20(30)12-16-36-22(32)18-28(14-10-2)24(34)38-26(6,7)8;3*1-2/h19-20,29-30H,9-18H2,1-8H3;3*1-2H3.
What are the key properties of [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane?
[3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane has a molecular weight of 638.88 g/mol, XLogP of 5.95, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetyl]oxyhexyl] 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetate;ethane is sourced from PubChem (CID 164556609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).