About tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 135254333) has the molecular formula C51H95N5O9
and a molecular weight of 922.35 g/mol. Its IUPAC name is tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate.
Molecular Properties
| Compound Name | tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate |
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| PubChem CID | 135254333 |
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| Molecular Formula | C51H95N5O9 |
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| Molecular Weight | 922.35 g/mol |
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| Exact Mass | 921.71 |
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| IUPAC Name | tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate |
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| SMILES | CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CCCCn1cc(COCCOCCOCCOCCOCCN)nn1)C(=O)C1CCCCCCCCC1 |
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| InChI | InChI=1S/C51H95N5O9/c1-51(2,3)65-49(58)31-24-20-16-11-9-7-5-4-6-8-10-15-19-23-30-48(57)53-47(50(59)45-27-21-17-13-12-14-18-22-28-45)29-25-26-33-56-43-46(54-55-56)44-64-42-41-63-40-39-62-38-37-61-36-35-60-34-32-52/h43,45,47H,4-42,44,52H2,1-3H3,(H,53,57) |
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| InChIKey | BDMVDIVDXFIBEU-UHFFFAOYSA-N |
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| XLogP | 9.77 |
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| TPSA | 175.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 41 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 922.35 |
| LogP ≤ 5 | 9.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate?
The IUPAC name of tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate (CID 135254333) is tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate.
What is the SMILES notation for tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate?
The canonical SMILES for tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)NC(CCCCn1cc(COCCOCCOCCOCCOCCN)nn1)C(=O)C1CCCCCCCCC1.
What is the InChIKey of tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate?
The InChIKey is BDMVDIVDXFIBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95N5O9/c1-51(2,3)65-49(58)31-24-20-16-11-9-7-5-4-6-8-10-15-19-23-30-48(57)53-47(50(59)45-27-21-17-13-12-14-18-22-28-45)29-25-26-33-56-43-46(54-55-56)44-64-42-41-63-40-39-62-38-37-61-36-35-60-34-32-52/h43,45,47H,4-42,44,52H2,1-3H3,(H,53,57).
What are the key properties of tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate?
tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 922.35 g/mol, XLogP of 9.77, 41 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 135254333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).