2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid

C101H72FN15O13S — CID 123868782

IUPAC2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid
SMILESCOC(=O)c1cccc(-c2c(-c3c(NC(C)=O)cccc3-c3c(C(N)=O)cccc3-c3c(C(=O)O)cccc3-c3c(OC)cccc3-c3c(-c4ccnc(-c5nc(-c6ccccc6)c(-c6nccc(-c7ccnc(-c8cnc(-c9ccccc9)nc8)n7)n6)[nH]c5=O)c4F)cc(-c4ccnc(OC)c4-c4ccncc4)nc3C)cccc2S(N)(=O)=O)c1-c1cccc(CC(=O)O)c1
InChIInChI=1S/C101H72FN15O13S/c1-54-81(73(51-77(112-54)63-40-46-109-99(129-4)83(63)57-37-43-105-44-38-57)62-39-45-106-91(89(62)102)93-98(122)117-92(90(116-93)58-20-8-6-9-21-58)97-108-48-42-75(115-97)74-41-47-107-96(114-74)61-52-110-95(111-53-61)59-22-10-7-11-23-59)64-29-17-35-78(128-3)87(64)68-27-14-32-71(100(123)124)85(68)66-26-13-31-70(94(103)121)84(66)67-28-16-34-76(113-55(2)118)86(67)69-30-18-36-79(131(104,126)127)88(69)65-25-15-33-72(101(125)130-5)82(65)60-24-12-19-56(49-60)50-80(119)120/h6-49,51-53H,50H2,1-5H3,(H2,103,121)(H,113,118)(H,117,122)(H,119,120)(H,123,124)(H2,104,126,127)
InChIKeyDDEMUDWJXGKOOA-UHFFFAOYSA-N
MW1754.84 g/mol
LogP17.67
Rot. Bonds25

About 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid

2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid (PubChem CID 123868782) has the molecular formula C101H72FN15O13S and a molecular weight of 1754.84 g/mol. Its IUPAC name is 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid
PubChem CID123868782
Molecular FormulaC101H72FN15O13S
Molecular Weight1754.84 g/mol
Exact Mass1753.51
IUPAC Name2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid
SMILESCOC(=O)c1cccc(-c2c(-c3c(NC(C)=O)cccc3-c3c(C(N)=O)cccc3-c3c(C(=O)O)cccc3-c3c(OC)cccc3-c3c(-c4ccnc(-c5nc(-c6ccccc6)c(-c6nccc(-c7ccnc(-c8cnc(-c9ccccc9)nc8)n7)n6)[nH]c5=O)c4F)cc(-c4ccnc(OC)c4-c4ccncc4)nc3C)cccc2S(N)(=O)=O)c1-c1cccc(CC(=O)O)c1
InChIInChI=1S/C101H72FN15O13S/c1-54-81(73(51-77(112-54)63-40-46-109-99(129-4)83(63)57-37-43-105-44-38-57)62-39-45-106-91(89(62)102)93-98(122)117-92(90(116-93)58-20-8-6-9-21-58)97-108-48-42-75(115-97)74-41-47-107-96(114-74)61-52-110-95(111-53-61)59-22-10-7-11-23-59)64-29-17-35-78(128-3)87(64)68-27-14-32-71(100(123)124)85(68)66-26-13-31-70(94(103)121)84(66)67-28-16-34-76(113-55(2)118)86(67)69-30-18-36-79(131(104,126)127)88(69)65-25-15-33-72(101(125)130-5)82(65)60-24-12-19-56(49-60)50-80(119)120/h6-49,51-53H,50H2,1-5H3,(H2,103,121)(H,113,118)(H,117,122)(H,119,120)(H,123,124)(H2,104,126,127)
InChIKeyDDEMUDWJXGKOOA-UHFFFAOYSA-N
XLogP17.67
TPSA426.36 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms131
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001754.84
LogP ≤ 517.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid?
The IUPAC name of 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid (CID 123868782) is 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid?
The canonical SMILES for 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid is COC(=O)c1cccc(-c2c(-c3c(NC(C)=O)cccc3-c3c(C(N)=O)cccc3-c3c(C(=O)O)cccc3-c3c(OC)cccc3-c3c(-c4ccnc(-c5nc(-c6ccccc6)c(-c6nccc(-c7ccnc(-c8cnc(-c9ccccc9)nc8)n7)n6)[nH]c5=O)c4F)cc(-c4ccnc(OC)c4-c4ccncc4)nc3C)cccc2S(N)(=O)=O)c1-c1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid?
The InChIKey is DDEMUDWJXGKOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H72FN15O13S/c1-54-81(73(51-77(112-54)63-40-46-109-99(129-4)83(63)57-37-43-105-44-38-57)62-39-45-106-91(89(62)102)93-98(122)117-92(90(116-93)58-20-8-6-9-21-58)97-108-48-42-75(115-97)74-41-47-107-96(114-74)61-52-110-95(111-53-61)59-22-10-7-11-23-59)64-29-17-35-78(128-3)87(64)68-27-14-32-71(100(123)124)85(68)66-26-13-31-70(94(103)121)84(66)67-28-16-34-76(113-55(2)118)86(67)69-30-18-36-79(131(104,126)127)88(69)65-25-15-33-72(101(125)130-5)82(65)60-24-12-19-56(49-60)50-80(119)120/h6-49,51-53H,50H2,1-5H3,(H2,103,121)(H,113,118)(H,117,122)(H,119,120)(H,123,124)(H2,104,126,127).
What are the key properties of 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid?
2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid has a molecular weight of 1754.84 g/mol, XLogP of 17.67, 25 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-acetamido-2-[2-[2-[3-(carboxymethyl)phenyl]-3-methoxycarbonylphenyl]-3-sulfamoylphenyl]phenyl]-3-carbamoylphenyl]-3-[2-[4-[3-fluoro-2-[2-oxo-5-phenyl-6-[4-[2-(2-phenylpyrimidin-5-yl)pyrimidin-4-yl]pyrimidin-2-yl]-1H-pyrazin-3-yl]-4-pyridinyl]-6-(2-methoxy-3-pyridin-4-yl-4-pyridinyl)-2-methyl-3-pyridinyl]-6-methoxyphenyl]benzoic acid is sourced from PubChem (CID 123868782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).