About tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate
tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate (PubChem CID 24983197) has the molecular formula C35H63N7O7
and a molecular weight of 693.93 g/mol. Its IUPAC name is tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate |
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| PubChem CID | 24983197 |
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| Molecular Formula | C35H63N7O7 |
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| Molecular Weight | 693.93 g/mol |
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| Exact Mass | 693.48 |
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| IUPAC Name | tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1 |
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| InChI | InChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-17-13-14-18-28-26-42(39-38-28)29(27-43)31(45)36-20-16-12-10-8-7-9-11-15-19-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h26,29,43H,7-25,27H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1 |
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| InChIKey | ZEWFDRRNFOUMJZ-LJAQVGFWSA-N |
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| XLogP | 4.76 |
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| TPSA | 168.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 693.93 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate (CID 24983197) is tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCCCCCc1cn([C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nn1.
What is the InChIKey of tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate?
The InChIKey is ZEWFDRRNFOUMJZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H63N7O7/c1-34(2,3)48-32(46)37-21-17-13-14-18-28-26-42(39-38-28)29(27-43)31(45)36-20-16-12-10-8-7-9-11-15-19-30(44)40-22-24-41(25-23-40)33(47)49-35(4,5)6/h26,29,43H,7-25,27H2,1-6H3,(H,36,45)(H,37,46)/t29-/m0/s1.
What are the key properties of tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate?
tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate has a molecular weight of 693.93 g/mol, XLogP of 4.76, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[11-[[(2S)-3-hydroxy-2-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]triazol-1-yl]propanoyl]amino]undecanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 24983197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).