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

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 Name4-[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 CID86577390
Molecular FormulaC62H94F2N10O10
Molecular Weight1177.49 g/mol
Exact Mass1176.71
IUPAC Name4-[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
XLogP8.33
TPSA216.57 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.49
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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).