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

C140H125ClF20N10O24S4 — CID 161093235

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

4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 161093235) has the molecular formula C140H125ClF20N10O24S4 and a molecular weight of 2875.27 g/mol. Its IUPAC name is 4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 161093235
• Molecular Formula: C140H125ClF20N10O24S4
• Molecular Weight: 2875.27 g/mol
• Exact Mass: 2872.71
• IUPAC Name: 4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)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)c2c(F)c(F)c(F)c(F)c2F)cc1.Nc1cccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1.O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2cccnc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
• InChI: InChI=1S/C36H33F5N2O6S.C35H30ClF5N2O6S.C35H32F5N3O6S.C34H30F5N3O6S/c1-21-7-9-22(10-8-21)18-42(50(48,49)35-33(40)31(38)30(37)32(39)34(35)41)20-29(45)43(26-15-16-27(36(46)47)28(44)17-26)19-23-11-13-25(14-12-23)24-5-3-2-4-6-24;36-26-9-5-4-8-23(26)18-42(50(48,49)34-32(40)30(38)29(37)31(39)33(34)41)19-28(45)43(24-14-15-25(35(46)47)27(44)16-24)17-20-10-12-22(13-11-20)21-6-2-1-3-7-21;36-29-30(37)32(39)34(33(40)31(29)38)50(48,49)42(17-21-5-4-8-24(41)15-21)19-28(45)43(25-13-14-26(35(46)47)27(44)16-25)18-20-9-11-23(12-10-20)22-6-2-1-3-7-22;35-28-29(36)31(38)33(32(39)30(28)37)49(47,48)41(17-21-5-4-14-40-16-21)19-27(44)42(24-12-13-25(34(45)46)26(43)15-24)18-20-8-10-23(11-9-20)22-6-2-1-3-7-22/h7-17,24,44H,2-6,18-20H2,1H3,(H,46,47);4-5,8-16,21,44H,1-3,6-7,17-19H2,(H,46,47);4-5,8-16,22,44H,1-3,6-7,17-19,41H2,(H,46,47);4-5,8-16,22,43H,1-3,6-7,17-19H2,(H,45,46)
• InChIKey: UHLLUTLJPXKOJX-UHFFFAOYSA-N
• XLogP: 28.97
• TPSA: 499.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2875.27
LogP ≤ 5	28.97
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetyl]amino]-2-hydroxybenzoic acid?

The IUPAC name of 4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetyl]amino]-2-hydroxybenzoic acid (CID 161093235) is 4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)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)c2c(F)c(F)c(F)c(F)c2F)cc1.Nc1cccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1.O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2cccnc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O.

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

The InChIKey is UHLLUTLJPXKOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F5N2O6S.C35H30ClF5N2O6S.C35H32F5N3O6S.C34H30F5N3O6S/c1-21-7-9-22(10-8-21)18-42(50(48,49)35-33(40)31(38)30(37)32(39)34(35)41)20-29(45)43(26-15-16-27(36(46)47)28(44)17-26)19-23-11-13-25(14-12-23)24-5-3-2-4-6-24;36-26-9-5-4-8-23(26)18-42(50(48,49)34-32(40)30(38)29(37)31(39)33(34)41)19-28(45)43(24-14-15-25(35(46)47)27(44)16-24)17-20-10-12-22(13-11-20)21-6-2-1-3-7-21;36-29-30(37)32(39)34(33(40)31(29)38)50(48,49)42(17-21-5-4-8-24(41)15-21)19-28(45)43(25-13-14-26(35(46)47)27(44)16-25)18-20-9-11-23(12-10-20)22-6-2-1-3-7-22;35-28-29(36)31(38)33(32(39)30(28)37)49(47,48)41(17-21-5-4-14-40-16-21)19-27(44)42(24-12-13-25(34(45)46)26(43)15-24)18-20-8-10-23(11-9-20)22-6-2-1-3-7-22/h7-17,24,44H,2-6,18-20H2,1H3,(H,46,47);4-5,8-16,21,44H,1-3,6-7,17-19H2,(H,46,47);4-5,8-16,22,44H,1-3,6-7,17-19,41H2,(H,46,47);4-5,8-16,22,43H,1-3,6-7,17-19H2,(H,45,46).

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

4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 2875.27 g/mol, XLogP of 28.97, 44 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(3-aminophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[[2-[(2-chlorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(4-methylphenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[(4-cyclohexylphenyl)methyl-[2-[(2,3,4,5,6-pentafluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 161093235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).