methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C56H79F3N8O13 — CID 176953748

IUPACmethyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)CCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)c2ccccc2)C1
InChIInChI=1S/C56H79F3N8O13/c1-41-60-51-40-64(56(70)71-2)16-14-52(51)67(41)47-37-45-11-12-46(38-47)66(45)17-13-50(42-7-4-3-5-8-42)61-53(68)10-6-9-44-39-65(63-62-44)18-20-73-22-24-75-26-28-77-30-32-79-34-33-78-31-29-76-27-25-74-23-21-72-19-15-54(69)80-55-48(58)35-43(57)36-49(55)59/h3-5,7-8,35-36,39,45-47,50H,6,9-34,37-38,40H2,1-2H3,(H,61,68)/t45?,46?,47?,50-/m0/s1
InChIKeyLQZBOHDJTMAAFK-VKJJYICISA-N
MW1129.28 g/mol
LogP5.89
Rot. Bonds38

About methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 176953748) has the molecular formula C56H79F3N8O13 and a molecular weight of 1129.28 g/mol. Its IUPAC name is methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID176953748
Molecular FormulaC56H79F3N8O13
Molecular Weight1129.28 g/mol
Exact Mass1128.57
IUPAC Namemethyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)CCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)c2ccccc2)C1
InChIInChI=1S/C56H79F3N8O13/c1-41-60-51-40-64(56(70)71-2)16-14-52(51)67(41)47-37-45-11-12-46(38-47)66(45)17-13-50(42-7-4-3-5-8-42)61-53(68)10-6-9-44-39-65(63-62-44)18-20-73-22-24-75-26-28-77-30-32-79-34-33-78-31-29-76-27-25-74-23-21-72-19-15-54(69)80-55-48(58)35-43(57)36-49(55)59/h3-5,7-8,35-36,39,45-47,50H,6,9-34,37-38,40H2,1-2H3,(H,61,68)/t45?,46?,47?,50-/m0/s1
InChIKeyLQZBOHDJTMAAFK-VKJJYICISA-N
XLogP5.89
TPSA210.55 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.28
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 176953748) is methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)CCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)c2ccccc2)C1.
What is the InChIKey of methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is LQZBOHDJTMAAFK-VKJJYICISA-N. The full InChI is InChI=1S/C56H79F3N8O13/c1-41-60-51-40-64(56(70)71-2)16-14-52(51)67(41)47-37-45-11-12-46(38-47)66(45)17-13-50(42-7-4-3-5-8-42)61-53(68)10-6-9-44-39-65(63-62-44)18-20-73-22-24-75-26-28-77-30-32-79-34-33-78-31-29-76-27-25-74-23-21-72-19-15-54(69)80-55-48(58)35-43(57)36-49(55)59/h3-5,7-8,35-36,39,45-47,50H,6,9-34,37-38,40H2,1-2H3,(H,61,68)/t45?,46?,47?,50-/m0/s1.
What are the key properties of methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 1129.28 g/mol, XLogP of 5.89, 38 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 176953748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).