3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid

C74H86N6O7S — CID 174324931

IUPAC3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
SMILESCCN1C(=O)C(CCCc2ccc(C(C)(C)Cc3cccc(S(=O)(=O)NCc4cccc(-c5cccc(CCCc6nn(Cc7ccc(C(C)(C)C)cc7)c(=O)n6CC)c5)c4)c3)cc2)N=C1CCCc1cccc(-c2ccc(OC)c(CCC(=O)O)c2)c1
InChIInChI=1S/C74H86N6O7S/c1-9-78-68(30-16-21-53-20-12-26-59(45-53)61-36-42-67(87-8)62(48-61)37-43-70(81)82)76-66(71(78)83)29-15-18-52-32-40-64(41-33-52)74(6,7)49-56-23-14-28-65(47-56)88(85,86)75-50-57-24-13-27-60(46-57)58-25-11-19-54(44-58)22-17-31-69-77-80(72(84)79(69)10-2)51-55-34-38-63(39-35-55)73(3,4)5/h11-14,19-20,23-28,32-36,38-42,44-48,66,75H,9-10,15-18,21-22,29-31,37,43,49-51H2,1-8H3,(H,81,82)
InChIKeyLQHNODHWUZNEMA-UHFFFAOYSA-N
MW1203.60 g/mol
LogP13.92
Rot. Bonds29

About 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid

3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid (PubChem CID 174324931) has the molecular formula C74H86N6O7S and a molecular weight of 1203.60 g/mol. Its IUPAC name is 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
PubChem CID174324931
Molecular FormulaC74H86N6O7S
Molecular Weight1203.60 g/mol
Exact Mass1202.63
IUPAC Name3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
SMILESCCN1C(=O)C(CCCc2ccc(C(C)(C)Cc3cccc(S(=O)(=O)NCc4cccc(-c5cccc(CCCc6nn(Cc7ccc(C(C)(C)C)cc7)c(=O)n6CC)c5)c4)c3)cc2)N=C1CCCc1cccc(-c2ccc(OC)c(CCC(=O)O)c2)c1
InChIInChI=1S/C74H86N6O7S/c1-9-78-68(30-16-21-53-20-12-26-59(45-53)61-36-42-67(87-8)62(48-61)37-43-70(81)82)76-66(71(78)83)29-15-18-52-32-40-64(41-33-52)74(6,7)49-56-23-14-28-65(47-56)88(85,86)75-50-57-24-13-27-60(46-57)58-25-11-19-54(44-58)22-17-31-69-77-80(72(84)79(69)10-2)51-55-34-38-63(39-35-55)73(3,4)5/h11-14,19-20,23-28,32-36,38-42,44-48,66,75H,9-10,15-18,21-22,29-31,37,43,49-51H2,1-8H3,(H,81,82)
InChIKeyLQHNODHWUZNEMA-UHFFFAOYSA-N
XLogP13.92
TPSA165.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.60
LogP ≤ 513.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid with MolForge

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Related Compounds

3-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid
CID 71736712
4-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]benzoic acid
CID 171563080
2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[3-[3-hydroxy-4-(2-oxopropyl)phenyl]phenyl]propyl]-1,2,4-triazol-3-one
CID 158994371
5-[3-[3-[4-[3-(4-tert-butylphenyl)propyl]-1-ethyl-6-oxo-4,5-dihydropyrimidin-2-yl]propyl]phenyl]-2-methoxybenzoic acid
CID 174324465
2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methoxyphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
CID 162221997
3-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-5-methoxybenzoic acid
CID 71736708
N-[4-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]-4-(4-methoxyphenyl)benzenesulfonamide
CID 90656430
2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[6-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
CID 160624744
2-[(4-tert-butylphenyl)methyl]-4-ethyl-5-[3-[4-[5-methoxy-6-[(6-methoxy-3-pyridinyl)sulfonylmethyl]-2-pyridinyl]phenyl]propyl]-1,2,4-triazol-3-one
CID 159861746
5-[3-[4-(4-amino-2-pyridinyl)phenyl]propyl]-2-[(4-tert-butylphenyl)methyl]-4-ethyl-1,2,4-triazol-3-one
CID 71736557
1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile
CID 71736066
2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10114690

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid (CID 174324931) is 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid is CCN1C(=O)C(CCCc2ccc(C(C)(C)Cc3cccc(S(=O)(=O)NCc4cccc(-c5cccc(CCCc6nn(Cc7ccc(C(C)(C)C)cc7)c(=O)n6CC)c5)c4)c3)cc2)N=C1CCCc1cccc(-c2ccc(OC)c(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid?
The InChIKey is LQHNODHWUZNEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H86N6O7S/c1-9-78-68(30-16-21-53-20-12-26-59(45-53)61-36-42-67(87-8)62(48-61)37-43-70(81)82)76-66(71(78)83)29-15-18-52-32-40-64(41-33-52)74(6,7)49-56-23-14-28-65(47-56)88(85,86)75-50-57-24-13-27-60(46-57)58-25-11-19-54(44-58)22-17-31-69-77-80(72(84)79(69)10-2)51-55-34-38-63(39-35-55)73(3,4)5/h11-14,19-20,23-28,32-36,38-42,44-48,66,75H,9-10,15-18,21-22,29-31,37,43,49-51H2,1-8H3,(H,81,82).
What are the key properties of 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid?
3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid has a molecular weight of 1203.60 g/mol, XLogP of 13.92, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[3-[4-[3-[4-[1-[3-[[3-[3-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]methylsulfamoyl]phenyl]-2-methylpropan-2-yl]phenyl]propyl]-1-ethyl-5-oxo-4H-imidazol-2-yl]propyl]phenyl]-2-methoxyphenyl]propanoic acid is sourced from PubChem (CID 174324931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).