N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide

C52H54F3N5O5S — CID 57100079

IUPACN-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide
SMILESCCC(=O)N(C(=O)CC)c1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C52H54F3N5O5S/c1-4-47(61)60(48(62)5-2)49-43(38-20-10-6-11-21-38)28-18-31-46(49)66(64,65)57-45(50(63)58-34-32-42(33-35-58)52(53,54)55)30-19-29-44-37(3)59(36-56-44)51(39-22-12-7-13-23-39,40-24-14-8-15-25-40)41-26-16-9-17-27-41/h6-18,20-28,31,36,42,45,57H,4-5,19,29-30,32-35H2,1-3H3/t45-/m0/s1
InChIKeyHTSBJSNFWASOGO-GWHBCOKCSA-N
MW918.10 g/mol
LogP9.85
Rot. Bonds16

About N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide

N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide (PubChem CID 57100079) has the molecular formula C52H54F3N5O5S and a molecular weight of 918.10 g/mol. Its IUPAC name is N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide
PubChem CID57100079
Molecular FormulaC52H54F3N5O5S
Molecular Weight918.10 g/mol
Exact Mass917.38
IUPAC NameN-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide
SMILESCCC(=O)N(C(=O)CC)c1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C52H54F3N5O5S/c1-4-47(61)60(48(62)5-2)49-43(38-20-10-6-11-21-38)28-18-31-46(49)66(64,65)57-45(50(63)58-34-32-42(33-35-58)52(53,54)55)30-19-29-44-37(3)59(36-56-44)51(39-22-12-7-13-23-39,40-24-14-8-15-25-40)41-26-16-9-17-27-41/h6-18,20-28,31,36,42,45,57H,4-5,19,29-30,32-35H2,1-3H3/t45-/m0/s1
InChIKeyHTSBJSNFWASOGO-GWHBCOKCSA-N
XLogP9.85
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.10
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
The IUPAC name of N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide (CID 57100079) is N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide.
What is the SMILES notation for N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
The canonical SMILES for N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide is CCC(=O)N(C(=O)CC)c1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
The InChIKey is HTSBJSNFWASOGO-GWHBCOKCSA-N. The full InChI is InChI=1S/C52H54F3N5O5S/c1-4-47(61)60(48(62)5-2)49-43(38-20-10-6-11-21-38)28-18-31-46(49)66(64,65)57-45(50(63)58-34-32-42(33-35-58)52(53,54)55)30-19-29-44-37(3)59(36-56-44)51(39-22-12-7-13-23-39,40-24-14-8-15-25-40)41-26-16-9-17-27-41/h6-18,20-28,31,36,42,45,57H,4-5,19,29-30,32-35H2,1-3H3/t45-/m0/s1.
What are the key properties of N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide?
N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide has a molecular weight of 918.10 g/mol, XLogP of 9.85, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-5-(5-methyl-1-tritylimidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]-N-propanoylpropanamide is sourced from PubChem (CID 57100079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).