3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C62H57F7N2O13S3 — CID 146498833

IUPAC3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(C(C)(Cc3cc(CN(Cc4ccc(-c5cccc(S(=O)(=O)CC(=O)O)c5)cc4)S(=O)(=O)c4c(C)cc(F)cc4C)oc3C(F)(F)F)C(=O)O)c2)ccc1CN(Cc1ccc(C(F)(F)F)o1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C62H57F7N2O13S3/c1-36-22-37(2)56(38(3)23-36)87(80,81)71(33-50-20-21-54(83-50)61(64,65)66)32-46-19-18-45(29-53(46)82-7)43-10-8-12-48(26-43)60(6,59(74)75)30-47-27-51(84-58(47)62(67,68)69)34-70(86(78,79)57-39(4)24-49(63)25-40(57)5)31-41-14-16-42(17-15-41)44-11-9-13-52(28-44)85(76,77)35-55(72)73/h8-29H,30-35H2,1-7H3,(H,72,73)(H,74,75)
InChIKeyNTGXMXYHIWSHMN-UHFFFAOYSA-N
MW1267.33 g/mol
LogP13.16
Rot. Bonds22

About 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid

3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 146498833) has the molecular formula C62H57F7N2O13S3 and a molecular weight of 1267.33 g/mol. Its IUPAC name is 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID146498833
Molecular FormulaC62H57F7N2O13S3
Molecular Weight1267.33 g/mol
Exact Mass1266.29
IUPAC Name3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2cccc(C(C)(Cc3cc(CN(Cc4ccc(-c5cccc(S(=O)(=O)CC(=O)O)c5)cc4)S(=O)(=O)c4c(C)cc(F)cc4C)oc3C(F)(F)F)C(=O)O)c2)ccc1CN(Cc1ccc(C(F)(F)F)o1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C62H57F7N2O13S3/c1-36-22-37(2)56(38(3)23-36)87(80,81)71(33-50-20-21-54(83-50)61(64,65)66)32-46-19-18-45(29-53(46)82-7)43-10-8-12-48(26-43)60(6,59(74)75)30-47-27-51(84-58(47)62(67,68)69)34-70(86(78,79)57-39(4)24-49(63)25-40(57)5)31-41-14-16-42(17-15-41)44-11-9-13-52(28-44)85(76,77)35-55(72)73/h8-29H,30-35H2,1-7H3,(H,72,73)(H,74,75)
InChIKeyNTGXMXYHIWSHMN-UHFFFAOYSA-N
XLogP13.16
TPSA219.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.33
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 146498833) is 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid is COc1cc(-c2cccc(C(C)(Cc3cc(CN(Cc4ccc(-c5cccc(S(=O)(=O)CC(=O)O)c5)cc4)S(=O)(=O)c4c(C)cc(F)cc4C)oc3C(F)(F)F)C(=O)O)c2)ccc1CN(Cc1ccc(C(F)(F)F)o1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is NTGXMXYHIWSHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57F7N2O13S3/c1-36-22-37(2)56(38(3)23-36)87(80,81)71(33-50-20-21-54(83-50)61(64,65)66)32-46-19-18-45(29-53(46)82-7)43-10-8-12-48(26-43)60(6,59(74)75)30-47-27-51(84-58(47)62(67,68)69)34-70(86(78,79)57-39(4)24-49(63)25-40(57)5)31-41-14-16-42(17-15-41)44-11-9-13-52(28-44)85(76,77)35-55(72)73/h8-29H,30-35H2,1-7H3,(H,72,73)(H,74,75).
What are the key properties of 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 1267.33 g/mol, XLogP of 13.16, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[4-[3-(carboxymethylsulfonyl)phenyl]phenyl]methyl-(4-fluoro-2,6-dimethylphenyl)sulfonylamino]methyl]-2-(trifluoromethyl)furan-3-yl]-2-[3-[3-methoxy-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).