2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid

C161H140F12N12O26S — CID 159360752

IUPAC2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(N(C)S(=O)(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)COc4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C41H36F3N3O7.C40H36F3N3O7S.2C40H34F3N3O6/c1-26-3-7-28(8-4-26)29-11-18-34(19-12-29)54-25-38(49)46-32-14-5-27(6-15-32)23-47(24-39(50)51)40(52)30-9-16-33(17-10-30)45-37(48)21-31-13-20-35(53-2)22-36(31)41(42,43)44;1-26-4-8-28(9-5-26)29-13-20-35(21-14-29)54(51,52)45(2)33-17-6-27(7-18-33)24-46(25-38(48)49)39(50)30-10-15-32(16-11-30)44-37(47)22-31-12-19-34(53-3)23-36(31)40(41,42)43;2*1-25-3-7-27(8-4-25)28-9-11-29(12-10-28)38(50)45-33-16-5-26(6-17-33)23-46(24-37(48)49)39(51)30-13-18-32(19-14-30)44-36(47)21-31-15-20-34(52-2)22-35(31)40(41,42)43/h3-20,22H,21,23-25H2,1-2H3,(H,45,48)(H,46,49)(H,50,51);4-21,23H,22,24-25H2,1-3H3,(H,44,47)(H,48,49);2*3-20,22H,21,23-24H2,1-2H3,(H,44,47)(H,45,50)(H,48,49)
InChIKeyLIMWJHBFEAWBDP-UHFFFAOYSA-N
MW2918.99 g/mol
LogP30.74
Rot. Bonds51

About 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid (PubChem CID 159360752) has the molecular formula C161H140F12N12O26S and a molecular weight of 2918.99 g/mol. Its IUPAC name is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid
PubChem CID159360752
Molecular FormulaC161H140F12N12O26S
Molecular Weight2918.99 g/mol
Exact Mass2916.95
IUPAC Name2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(N(C)S(=O)(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)COc4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C41H36F3N3O7.C40H36F3N3O7S.2C40H34F3N3O6/c1-26-3-7-28(8-4-26)29-11-18-34(19-12-29)54-25-38(49)46-32-14-5-27(6-15-32)23-47(24-39(50)51)40(52)30-9-16-33(17-10-30)45-37(48)21-31-13-20-35(53-2)22-36(31)41(42,43)44;1-26-4-8-28(9-5-26)29-13-20-35(21-14-29)54(51,52)45(2)33-17-6-27(7-18-33)24-46(25-38(48)49)39(50)30-10-15-32(16-11-30)44-37(47)22-31-12-19-34(53-3)23-36(31)40(41,42)43;2*1-25-3-7-27(8-4-25)28-9-11-29(12-10-28)38(50)45-33-16-5-26(6-17-33)23-46(24-37(48)49)39(51)30-13-18-32(19-14-30)44-36(47)21-31-15-20-34(52-2)22-35(31)40(41,42)43/h3-20,22H,21,23-25H2,1-2H3,(H,45,48)(H,46,49)(H,50,51);4-21,23H,22,24-25H2,1-3H3,(H,44,47)(H,48,49);2*3-20,22H,21,23-24H2,1-2H3,(H,44,47)(H,45,50)(H,48,49)
InChIKeyLIMWJHBFEAWBDP-UHFFFAOYSA-N
XLogP30.74
TPSA517.67 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds51
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002918.99
LogP ≤ 530.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Analyze 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]methyl]amino]acetic acid
CID 71111974
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenylbenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284796
2-[[3-methoxy-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(4-methylphenyl)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89285008
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89284859
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]methyl]amino]acetic acid
CID 71111964
tert-butyl 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate;2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[5-[4-(4-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 161000187
2-[[4-[6-(4-chlorophenyl)pyridine-3-carbonyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284702
2-[[4-(4-methoxypyridine-2-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284729
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetic acid
CID 123612124
2-[[4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 71111648
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[3-(trifluoromethyl)pyridine-2-carbonyl]oxyphenyl]methyl]amino]acetic acid
CID 89284938
2-[[4-(5-methoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89285172

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid (CID 159360752) is 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid is COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(N(C)S(=O)(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)COc4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.COc1ccc(CC(=O)Nc2ccc(C(=O)N(CC(=O)O)Cc3ccc(NC(=O)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid?
The InChIKey is LIMWJHBFEAWBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F3N3O7.C40H36F3N3O7S.2C40H34F3N3O6/c1-26-3-7-28(8-4-26)29-11-18-34(19-12-29)54-25-38(49)46-32-14-5-27(6-15-32)23-47(24-39(50)51)40(52)30-9-16-33(17-10-30)45-37(48)21-31-13-20-35(53-2)22-36(31)41(42,43)44;1-26-4-8-28(9-5-26)29-13-20-35(21-14-29)54(51,52)45(2)33-17-6-27(7-18-33)24-46(25-38(48)49)39(50)30-10-15-32(16-11-30)44-37(47)22-31-12-19-34(53-3)23-36(31)40(41,42)43;2*1-25-3-7-27(8-4-25)28-9-11-29(12-10-28)38(50)45-33-16-5-26(6-17-33)23-46(24-37(48)49)39(51)30-13-18-32(19-14-30)44-36(47)21-31-15-20-34(52-2)22-35(31)40(41,42)43/h3-20,22H,21,23-25H2,1-2H3,(H,45,48)(H,46,49)(H,50,51);4-21,23H,22,24-25H2,1-3H3,(H,44,47)(H,48,49);2*3-20,22H,21,23-24H2,1-2H3,(H,44,47)(H,45,50)(H,48,49).
What are the key properties of 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid?
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid has a molecular weight of 2918.99 g/mol, XLogP of 30.74, 51 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[methyl-[4-(4-methylphenyl)phenyl]sulfonylamino]phenyl]methyl]amino]acetic acid;bis(2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[4-(4-methylphenyl)benzoyl]amino]phenyl]methyl]amino]acetic acid);2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 159360752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).