Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
C38H57N5O12 — CID 170563894
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbenzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(NC(=O)OCc3ccccc3)cc2)nn1
InChIInChI=1S/C38H57N5O12/c1-38(2,3)55-36(44)39-29-34-30-43(42-41-34)13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-35-11-9-33(10-12-35)40-37(45)54-31-32-7-5-4-6-8-32/h4-12,30H,13-29,31H2,1-3H3,(H,39,44)(H,40,45)
InChIKeyIMHYFZQPOZEWJB-UHFFFAOYSA-N
MW775.90 g/mol
LogP4.25
Rot. Bonds30
About Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate
Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate (PubChem CID 170563894) has the molecular formula C38H57N5O12 and a molecular weight of 775.90 g/mol. Its IUPAC name is benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate.
Molecular Properties
| Compound Name | Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate |
|---|---|
| PubChem CID | 170563894 |
| Molecular Formula | C38H57N5O12 |
| Molecular Weight | 775.90 g/mol |
| Exact Mass | 775.40 |
| IUPAC Name | benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate |
| SMILES | CC(C)(C)OC(=O)NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(NC(=O)OCc3ccccc3)cc2)nn1 |
| InChI | InChI=1S/C38H57N5O12/c1-38(2,3)55-36(44)39-29-34-30-43(42-41-34)13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-35-11-9-33(10-12-35)40-37(45)54-31-32-7-5-4-6-8-32/h4-12,30H,13-29,31H2,1-3H3,(H,39,44)(H,40,45) |
| InChIKey | IMHYFZQPOZEWJB-UHFFFAOYSA-N |
| XLogP | 4.25 |
| TPSA | 181.21 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 55 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 775.90 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?
The IUPAC name of Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate (CID 170563894) is benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate.
What is the SMILES notation for Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?
The canonical SMILES for Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate is CC(C)(C)OC(=O)NCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOc2ccc(NC(=O)OCc3ccccc3)cc2)nn1.
What is the InChIKey of Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?
The InChIKey is IMHYFZQPOZEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O12/c1-38(2,3)55-36(44)39-29-34-30-43(42-41-34)13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-35-11-9-33(10-12-35)40-37(45)54-31-32-7-5-4-6-8-32/h4-12,30H,13-29,31H2,1-3H3,(H,39,44)(H,40,45).
What are the key properties of Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate?
Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate has a molecular weight of 775.90 g/mol, XLogP of 4.25, 30 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl N-[4-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]carbamate is sourced from PubChem (CID 170563894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170563894 — identifiers, structure, computed properties (public domain)
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