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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide

C63H96F2N10O8 — CID 86577292

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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide
SMILESC=C(NCCCNC(=O)c1ccc(OCCOCCOCCOCCOCc2cn(CCCCCCCCCCc3nnc(C)n3C3CC4CCC(C3)N4CCC(NC(=O)C3CCC(F)(F)CC3)c3ccccc3)nn2)cc1)OC(C)(C)C
InChIInChI=1S/C63H96F2N10O8/c1-48-69-71-59(75(48)56-44-54-23-24-55(45-56)74(54)35-29-58(50-18-13-12-14-19-50)68-61(77)52-27-30-63(64,65)31-28-52)20-15-10-8-6-7-9-11-16-34-73-46-53(70-72-73)47-81-41-40-79-37-36-78-38-39-80-42-43-82-57-25-21-51(22-26-57)60(76)67-33-17-32-66-49(2)83-62(3,4)5/h12-14,18-19,21-22,25-26,46,52,54-56,58,66H,2,6-11,15-17,20,23-24,27-45,47H2,1,3-5H3,(H,67,76)(H,68,77)
InChIKeyLTTIWNCQHWIZQL-UHFFFAOYSA-N
MW1159.52 g/mol
LogP10.42
Rot. Bonds40

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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide (PubChem CID 86577292) has the molecular formula C63H96F2N10O8 and a molecular weight of 1159.52 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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide
PubChem CID86577292
Molecular FormulaC63H96F2N10O8
Molecular Weight1159.52 g/mol
Exact Mass1158.74
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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide
SMILESC=C(NCCCNC(=O)c1ccc(OCCOCCOCCOCCOCc2cn(CCCCCCCCCCc3nnc(C)n3C3CC4CCC(C3)N4CCC(NC(=O)C3CCC(F)(F)CC3)c3ccccc3)nn2)cc1)OC(C)(C)C
InChIInChI=1S/C63H96F2N10O8/c1-48-69-71-59(75(48)56-44-54-23-24-55(45-56)74(54)35-29-58(50-18-13-12-14-19-50)68-61(77)52-27-30-63(64,65)31-28-52)20-15-10-8-6-7-9-11-16-34-73-46-53(70-72-73)47-81-41-40-79-37-36-78-38-39-80-42-43-82-57-25-21-51(22-26-57)60(76)67-33-17-32-66-49(2)83-62(3,4)5/h12-14,18-19,21-22,25-26,46,52,54-56,58,66H,2,6-11,15-17,20,23-24,27-45,47H2,1,3-5H3,(H,67,76)(H,68,77)
InChIKeyLTTIWNCQHWIZQL-UHFFFAOYSA-N
XLogP10.42
TPSA190.27 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.52
LogP ≤ 510.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide (CID 86577292) 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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide is C=C(NCCCNC(=O)c1ccc(OCCOCCOCCOCCOCc2cn(CCCCCCCCCCc3nnc(C)n3C3CC4CCC(C3)N4CCC(NC(=O)C3CCC(F)(F)CC3)c3ccccc3)nn2)cc1)OC(C)(C)C.
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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide?
The InChIKey is LTTIWNCQHWIZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H96F2N10O8/c1-48-69-71-59(75(48)56-44-54-23-24-55(45-56)74(54)35-29-58(50-18-13-12-14-19-50)68-61(77)52-27-30-63(64,65)31-28-52)20-15-10-8-6-7-9-11-16-34-73-46-53(70-72-73)47-81-41-40-79-37-36-78-38-39-80-42-43-82-57-25-21-51(22-26-57)60(76)67-33-17-32-66-49(2)83-62(3,4)5/h12-14,18-19,21-22,25-26,46,52,54-56,58,66H,2,6-11,15-17,20,23-24,27-45,47H2,1,3-5H3,(H,67,76)(H,68,77).
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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide has a molecular weight of 1159.52 g/mol, XLogP of 10.42, 40 rotatable bonds, 3 hydrogen bond donors, and 16 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-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]propyl]benzamide is sourced from PubChem (CID 86577292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).