2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium

C139H176Cl4N8O23 — CID 158383856

About 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium

2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium (PubChem CID 158383856) has the molecular formula C139H176Cl4N8O23 and a molecular weight of 2468.78 g/mol. Its IUPAC name is 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium.

Molecular Properties

• Compound Name: 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium
• PubChem CID: 158383856
• Molecular Formula: C139H176Cl4N8O23
• Molecular Weight: 2468.78 g/mol
• Exact Mass: 2465.16
• IUPAC Name: 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium
• SMILES: CCCCCCC(=O)Cc1ccc(C[C@H](C)C(=O)OC)cc1.CCCCCCC(=O)O.COC(=O)[C@@H](C)Cc1ccc(CC(=O)CCCCCc2ccccn2)cc1.COC(=O)[C@@H](C)Cc1ccc(CC(=O)CCCCN)cc1.COC(=O)[C@@H](C)Cc1ccc(N)cc1.COC(=O)[C@@H](N)Cc1ccc(CC(=O)CCCCCc2ccccn2)cc1.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.O=C(O)c1c(Cl)cccc1Cl.[O-][n+]1ccccc1
• InChI: InChI=1S/C28H28Cl2N2O4.C23H29NO3.C22H28N2O3.C19H28O3.C17H25NO3.C11H15NO2.C7H4Cl2O2.C7H14O2.C5H5NO/c29-23-10-6-11-24(30)26(23)27(34)32-25(28(35)36)18-20-14-12-19(13-15-20)17-22(33)9-3-1-2-7-21-8-4-5-16-31-21;1-18(23(26)27-2)16-19-11-13-20(14-12-19)17-22(25)10-5-3-4-8-21-9-6-7-15-24-21;1-27-22(26)21(23)16-18-12-10-17(11-13-18)15-20(25)9-4-2-3-7-19-8-5-6-14-24-19;1-4-5-6-7-8-18(20)14-17-11-9-16(10-12-17)13-15(2)19(21)22-3;1-13(17(20)21-2)11-14-6-8-15(9-7-14)12-16(19)5-3-4-10-18;1-8(11(13)14-2)7-9-3-5-10(12)6-4-9;8-4-2-1-3-5(9)6(4)7(10)11;1-2-3-4-5-6-7(8)9;7-6-4-2-1-3-5-6/h4-6,8,10-16,25H,1-3,7,9,17-18H2,(H,32,34)(H,35,36);6-7,9,11-15,18H,3-5,8,10,16-17H2,1-2H3;5-6,8,10-14,21H,2-4,7,9,15-16,23H2,1H3;9-12,15H,4-8,13-14H2,1-3H3;6-9,13H,3-5,10-12,18H2,1-2H3;3-6,8H,7,12H2,1-2H3;1-3H,(H,10,11);2-6H2,1H3,(H,8,9);1-5H/t25-;18-;21-;15-;13-;8-;;;/m000000.../s1
• InChIKey: GWCZHXLAWJNMGD-RSRSELOJSA-N
• XLogP: 26.19
• TPSA: 501.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 63
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2468.78
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium?

The IUPAC name of 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium (CID 158383856) is 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium.

What is the SMILES notation for 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium?

The canonical SMILES for 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium is CCCCCCC(=O)Cc1ccc(C[C@H](C)C(=O)OC)cc1.CCCCCCC(=O)O.COC(=O)[C@@H](C)Cc1ccc(CC(=O)CCCCCc2ccccn2)cc1.COC(=O)[C@@H](C)Cc1ccc(CC(=O)CCCCN)cc1.COC(=O)[C@@H](C)Cc1ccc(N)cc1.COC(=O)[C@@H](N)Cc1ccc(CC(=O)CCCCCc2ccccn2)cc1.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.O=C(O)c1c(Cl)cccc1Cl.[O-][n+]1ccccc1.

What is the InChIKey of 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium?

The InChIKey is GWCZHXLAWJNMGD-RSRSELOJSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4.C23H29NO3.C22H28N2O3.C19H28O3.C17H25NO3.C11H15NO2.C7H4Cl2O2.C7H14O2.C5H5NO/c29-23-10-6-11-24(30)26(23)27(34)32-25(28(35)36)18-20-14-12-19(13-15-20)17-22(33)9-3-1-2-7-21-8-4-5-16-31-21;1-18(23(26)27-2)16-19-11-13-20(14-12-19)17-22(25)10-5-3-4-8-21-9-6-7-15-24-21;1-27-22(26)21(23)16-18-12-10-17(11-13-18)15-20(25)9-4-2-3-7-19-8-5-6-14-24-19;1-4-5-6-7-8-18(20)14-17-11-9-16(10-12-17)13-15(2)19(21)22-3;1-13(17(20)21-2)11-14-6-8-15(9-7-14)12-16(19)5-3-4-10-18;1-8(11(13)14-2)7-9-3-5-10(12)6-4-9;8-4-2-1-3-5(9)6(4)7(10)11;1-2-3-4-5-6-7(8)9;7-6-4-2-1-3-5-6/h4-6,8,10-16,25H,1-3,7,9,17-18H2,(H,32,34)(H,35,36);6-7,9,11-15,18H,3-5,8,10,16-17H2,1-2H3;5-6,8,10-14,21H,2-4,7,9,15-16,23H2,1H3;9-12,15H,4-8,13-14H2,1-3H3;6-9,13H,3-5,10-12,18H2,1-2H3;3-6,8H,7,12H2,1-2H3;1-3H,(H,10,11);2-6H2,1H3,(H,8,9);1-5H/t25-;18-;21-;15-;13-;8-;;;/m000000.../s1.

What are the key properties of 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium?

2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium has a molecular weight of 2468.78 g/mol, XLogP of 26.19, 63 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichlorobenzoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;heptanoic acid;methyl (2S)-3-[4-(6-amino-2-oxohexyl)phenyl]-2-methylpropanoate;methyl (2S)-2-amino-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;methyl (2S)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2S)-2-methyl-3-[4-(2-oxooctyl)phenyl]propanoate;methyl (2S)-2-methyl-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoate;1-oxidopyridin-1-ium is sourced from PubChem (CID 158383856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).