4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C146H167N11O34S5 — CID 158613682

IUPAC4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.CC(=O)c1ccc(N2CCC(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)CC2)cc1.CN(CC(=O)N(CC1CCCCC1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)c(C)c1.Cc1ccc(S(=O)(=O)N(CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H30N2O7S.C31H35N3O7S.C29H32N2O6S.C28H36N2O8S.C26H34N2O6S/c1-21-4-15-28(16-5-21)42(40,41)33(3)20-31(37)34(27-14-17-29(32(38)39)30(36)18-27)19-23-6-8-25(9-7-23)26-12-10-24(11-13-26)22(2)35;1-21-4-11-27(12-5-21)42(40,41)32(3)20-30(37)34(26-10-13-28(31(38)39)29(36)18-26)19-23-14-16-33(17-15-23)25-8-6-24(7-9-25)22(2)35;1-30(38(36,37)25-15-12-23(13-16-25)22-10-6-3-7-11-22)20-28(33)31(19-21-8-4-2-5-9-21)24-14-17-26(29(34)35)27(32)18-24;1-19-10-13-22(14-11-19)39(36,37)30(27(35)38-28(2,3)4)18-25(32)29(17-20-8-6-5-7-9-20)21-12-15-23(26(33)34)24(31)16-21;1-17-12-18(2)25(19(3)13-17)35(33,34)27(4)16-24(30)28(15-20-8-6-5-7-9-20)21-10-11-22(26(31)32)23(29)14-21/h4-18,36H,19-20H2,1-3H3,(H,38,39);4-13,18,23,36H,14-17,19-20H2,1-3H3,(H,38,39);3,6-7,10-18,21,32H,2,4-5,8-9,19-20H2,1H3,(H,34,35);10-16,20,31H,5-9,17-18H2,1-4H3,(H,33,34);10-14,20,29H,5-9,15-16H2,1-4H3,(H,31,32)
InChIKeyHXDIZJDHAZYMED-UHFFFAOYSA-N
MW2780.32 g/mol
LogP23.47
Rot. Bonds45

About 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 158613682) has the molecular formula C146H167N11O34S5 and a molecular weight of 2780.32 g/mol. Its IUPAC name is 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID158613682
Molecular FormulaC146H167N11O34S5
Molecular Weight2780.32 g/mol
Exact Mass2778.03
IUPAC Name4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.CC(=O)c1ccc(N2CCC(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)CC2)cc1.CN(CC(=O)N(CC1CCCCC1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)c(C)c1.Cc1ccc(S(=O)(=O)N(CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H30N2O7S.C31H35N3O7S.C29H32N2O6S.C28H36N2O8S.C26H34N2O6S/c1-21-4-15-28(16-5-21)42(40,41)33(3)20-31(37)34(27-14-17-29(32(38)39)30(36)18-27)19-23-6-8-25(9-7-23)26-12-10-24(11-13-26)22(2)35;1-21-4-11-27(12-5-21)42(40,41)32(3)20-30(37)34(26-10-13-28(31(38)39)29(36)18-26)19-23-14-16-33(17-15-23)25-8-6-24(7-9-25)22(2)35;1-30(38(36,37)25-15-12-23(13-16-25)22-10-6-3-7-11-22)20-28(33)31(19-21-8-4-2-5-9-21)24-14-17-26(29(34)35)27(32)18-24;1-19-10-13-22(14-11-19)39(36,37)30(27(35)38-28(2,3)4)18-25(32)29(17-20-8-6-5-7-9-20)21-12-15-23(26(33)34)24(31)16-21;1-17-12-18(2)25(19(3)13-17)35(33,34)27(4)16-24(30)28(15-20-8-6-5-7-9-20)21-10-11-22(26(31)32)23(29)14-21/h4-18,36H,19-20H2,1-3H3,(H,38,39);4-13,18,23,36H,14-17,19-20H2,1-3H3,(H,38,39);3,6-7,10-18,21,32H,2,4-5,8-9,19-20H2,1H3,(H,34,35);10-16,20,31H,5-9,17-18H2,1-4H3,(H,33,34);10-14,20,29H,5-9,15-16H2,1-4H3,(H,31,32)
InChIKeyHXDIZJDHAZYMED-UHFFFAOYSA-N
XLogP23.47
TPSA639.78 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds45
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002780.32
LogP ≤ 523.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 158613682) is 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is CC(=O)c1ccc(-c2ccc(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)cc2)cc1.CC(=O)c1ccc(N2CCC(CN(C(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)c3ccc(C(=O)O)c(O)c3)CC2)cc1.CN(CC(=O)N(CC1CCCCC1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)c(C)c1.Cc1ccc(S(=O)(=O)N(CC(=O)N(CC2CCCCC2)c2ccc(C(=O)O)c(O)c2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is HXDIZJDHAZYMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7S.C31H35N3O7S.C29H32N2O6S.C28H36N2O8S.C26H34N2O6S/c1-21-4-15-28(16-5-21)42(40,41)33(3)20-31(37)34(27-14-17-29(32(38)39)30(36)18-27)19-23-6-8-25(9-7-23)26-12-10-24(11-13-26)22(2)35;1-21-4-11-27(12-5-21)42(40,41)32(3)20-30(37)34(26-10-13-28(31(38)39)29(36)18-26)19-23-14-16-33(17-15-23)25-8-6-24(7-9-25)22(2)35;1-30(38(36,37)25-15-12-23(13-16-25)22-10-6-3-7-11-22)20-28(33)31(19-21-8-4-2-5-9-21)24-14-17-26(29(34)35)27(32)18-24;1-19-10-13-22(14-11-19)39(36,37)30(27(35)38-28(2,3)4)18-25(32)29(17-20-8-6-5-7-9-20)21-12-15-23(26(33)34)24(31)16-21;1-17-12-18(2)25(19(3)13-17)35(33,34)27(4)16-24(30)28(15-20-8-6-5-7-9-20)21-10-11-22(26(31)32)23(29)14-21/h4-18,36H,19-20H2,1-3H3,(H,38,39);4-13,18,23,36H,14-17,19-20H2,1-3H3,(H,38,39);3,6-7,10-18,21,32H,2,4-5,8-9,19-20H2,1H3,(H,34,35);10-16,20,31H,5-9,17-18H2,1-4H3,(H,33,34);10-14,20,29H,5-9,15-16H2,1-4H3,(H,31,32).
What are the key properties of 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 2780.32 g/mol, XLogP of 23.47, 45 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-acetylphenyl)phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[[1-(4-acetylphenyl)piperidin-4-yl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(4-phenylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-hydroxybenzoic acid;4-[cyclohexylmethyl-[2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 158613682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).