4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide
C62H94F2N10O10 — CID 86577390
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide
SMILESCOCCOCC(=O)NCCCNC(=O)c1ccc(OCCOCCOCCOCCOCc2cn(CCCCCCCCCCc3nnc(C)n3C3CC4CCC(C3)N4CCC(NC(=O)C3CCC(F)(F)CC3)c3ccccc3)nn2)cc1
InChIInChI=1S/C62H94F2N10O10/c1-48-68-70-58(74(48)55-43-53-20-21-54(44-55)73(53)32-26-57(49-15-10-9-11-16-49)67-61(77)51-24-27-62(63,64)28-25-51)17-12-7-5-3-4-6-8-13-31-72-45-52(69-71-72)46-82-40-39-80-36-35-79-37-38-81-41-42-84-56-22-18-50(19-23-56)60(76)66-30-14-29-65-59(75)47-83-34-33-78-2/h9-11,15-16,18-19,22-23,45,51,53-55,57H,3-8,12-14,17,20-21,24-44,46-47H2,1-2H3,(H,65,75)(H,66,76)(H,67,77)
InChIKeyDRPSADVWGDPXTI-UHFFFAOYSA-N
MW1177.49 g/mol
LogP8.33
Rot. Bonds43
About 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide
4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide (PubChem CID 86577390) has the molecular formula C62H94F2N10O10 and a molecular weight of 1177.49 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide.
Molecular Properties
| Compound Name | 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide |
|---|---|
| PubChem CID | 86577390 |
| Molecular Formula | C62H94F2N10O10 |
| Molecular Weight | 1177.49 g/mol |
| Exact Mass | 1176.71 |
| IUPAC Name | 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide |
| SMILES | COCCOCC(=O)NCCCNC(=O)c1ccc(OCCOCCOCCOCCOCc2cn(CCCCCCCCCCc3nnc(C)n3C3CC4CCC(C3)N4CCC(NC(=O)C3CCC(F)(F)CC3)c3ccccc3)nn2)cc1 |
| InChI | InChI=1S/C62H94F2N10O10/c1-48-68-70-58(74(48)55-43-53-20-21-54(44-55)73(53)32-26-57(49-15-10-9-11-16-49)67-61(77)51-24-27-62(63,64)28-25-51)17-12-7-5-3-4-6-8-13-31-72-45-52(69-71-72)46-82-40-39-80-36-35-79-37-38-81-41-42-84-56-22-18-50(19-23-56)60(76)66-30-14-29-65-59(75)47-83-34-33-78-2/h9-11,15-16,18-19,22-23,45,51,53-55,57H,3-8,12-14,17,20-21,24-44,46-47H2,1-2H3,(H,65,75)(H,66,76)(H,67,77) |
| InChIKey | DRPSADVWGDPXTI-UHFFFAOYSA-N |
| XLogP | 8.33 |
| TPSA | 216.57 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 84 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1177.49 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide?
The IUPAC name of 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide (CID 86577390) is 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide.
What is the SMILES notation for 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide?
The canonical SMILES for 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide is COCCOCC(=O)NCCCNC(=O)c1ccc(OCCOCCOCCOCCOCc2cn(CCCCCCCCCCc3nnc(C)n3C3CC4CCC(C3)N4CCC(NC(=O)C3CCC(F)(F)CC3)c3ccccc3)nn2)cc1.
What is the InChIKey of 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide?
The InChIKey is DRPSADVWGDPXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H94F2N10O10/c1-48-68-70-58(74(48)55-43-53-20-21-54(44-55)73(53)32-26-57(49-15-10-9-11-16-49)67-61(77)51-24-27-62(63,64)28-25-51)17-12-7-5-3-4-6-8-13-31-72-45-52(69-71-72)46-82-40-39-80-36-35-79-37-38-81-41-42-84-56-22-18-50(19-23-56)60(76)66-30-14-29-65-59(75)47-83-34-33-78-2/h9-11,15-16,18-19,22-23,45,51,53-55,57H,3-8,12-14,17,20-21,24-44,46-47H2,1-2H3,(H,65,75)(H,66,76)(H,67,77).
What are the key properties of 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide?
4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide has a molecular weight of 1177.49 g/mol, XLogP of 8.33, 43 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide is sourced from PubChem (CID 86577390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 86577390 — identifiers, structure, computed properties (public domain)
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