4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid

C145H144ClF9N8O24S4 — CID 158142977

About 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid

4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 158142977) has the molecular formula C145H144ClF9N8O24S4 and a molecular weight of 2717.48 g/mol. Its IUPAC name is 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 158142977
• Molecular Formula: C145H144ClF9N8O24S4
• Molecular Weight: 2717.48 g/mol
• Exact Mass: 2714.87
• IUPAC Name: 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid
• SMILES: Cc1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1.Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)cc(F)c(F)c2F)cc1.Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C37H40N2O6S.C36H37ClN2O6S.C36H33F5N2O6S.C36H34F4N2O6S/c1-26-8-12-28(13-9-26)23-38(46(44,45)33-19-10-27(2)11-20-33)25-36(41)39(32-18-21-34(37(42)43)35(40)22-32)24-29-14-16-31(17-15-29)30-6-4-3-5-7-30;1-25-11-18-31(19-12-25)46(44,45)38(23-29-9-5-6-10-33(29)37)24-35(41)39(30-17-20-32(36(42)43)34(40)21-30)22-26-13-15-28(16-14-26)27-7-3-2-4-8-27;1-21-7-14-26(15-8-21)50(48,49)42(19-28-31(37)33(39)35(41)34(40)32(28)38)20-30(45)43(25-13-16-27(36(46)47)29(44)17-25)18-22-9-11-24(12-10-22)23-5-3-2-4-6-23;1-22-7-14-27(15-8-22)49(47,48)41(20-29-30(37)18-31(38)35(40)34(29)39)21-33(44)42(26-13-16-28(36(45)46)32(43)17-26)19-23-9-11-25(12-10-23)24-5-3-2-4-6-24/h8-22,30,40H,3-7,23-25H2,1-2H3,(H,42,43);5-6,9-21,27,40H,2-4,7-8,22-24H2,1H3,(H,42,43);7-17,23,44H,2-6,18-20H2,1H3,(H,46,47);7-18,24,43H,2-6,19-21H2,1H3,(H,45,46)
• InChIKey: FUEBKIIEZGSCLA-UHFFFAOYSA-N
• XLogP: 29.70
• TPSA: 460.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2717.48
LogP ≤ 5	29.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid (CID 158142977) is 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid is Cc1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1.Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1.Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)cc(F)c(F)c2F)cc1.Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2Cl)cc1.

What is the InChIKey of 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

The InChIKey is FUEBKIIEZGSCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O6S.C36H37ClN2O6S.C36H33F5N2O6S.C36H34F4N2O6S/c1-26-8-12-28(13-9-26)23-38(46(44,45)33-19-10-27(2)11-20-33)25-36(41)39(32-18-21-34(37(42)43)35(40)22-32)24-29-14-16-31(17-15-29)30-6-4-3-5-7-30;1-25-11-18-31(19-12-25)46(44,45)38(23-29-9-5-6-10-33(29)37)24-35(41)39(30-17-20-32(36(42)43)34(40)21-30)22-26-13-15-28(16-14-26)27-7-3-2-4-8-27;1-21-7-14-26(15-8-21)50(48,49)42(19-28-31(37)33(39)35(41)34(40)32(28)38)20-30(45)43(25-13-16-27(36(46)47)29(44)17-25)18-22-9-11-24(12-10-22)23-5-3-2-4-6-23;1-22-7-14-27(15-8-22)49(47,48)41(20-29-30(37)18-31(38)35(40)34(29)39)21-33(44)42(26-13-16-28(36(45)46)32(43)17-26)19-23-9-11-25(12-10-23)24-5-3-2-4-6-24/h8-22,30,40H,3-7,23-25H2,1-2H3,(H,42,43);5-6,9-21,27,40H,2-4,7-8,22-24H2,1H3,(H,42,43);7-17,23,44H,2-6,18-20H2,1H3,(H,46,47);7-18,24,43H,2-6,19-21H2,1H3,(H,45,46).

What are the key properties of 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid?

4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 2717.48 g/mol, XLogP of 29.70, 44 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)sulfonyl-[(2,3,4,6-tetrafluorophenyl)methyl]amino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 158142977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).