Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
C99H106BBr2ClN15NaO16 — CID 158183230
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACsodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
SMILESCCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2n1C.Cc1nc2cc(C(=O)O)cc(Br)c2n1C.Cl.NCc1cccc(B(O)O)c1.[Na+].[OH-]
InChIInChI=1S/C27H28N4O3.C25H24N4O3.C20H20BrN3O3.C10H9BrN2O2.C10H13NO2.C7H10BNO2.ClH.Na.H2O/c1-4-34-25(32)15-20-9-5-6-11-23(20)30-27(33)21-13-22(19-10-7-8-18(12-19)16-28)26-24(14-21)29-17(2)31(26)3;1-15-27-22-12-19(25(32)28-21-9-4-3-7-18(21)13-23(30)31)11-20(24(22)29(15)2)17-8-5-6-16(10-17)14-26;1-4-27-18(25)11-13-7-5-6-8-16(13)23-20(26)14-9-15(21)19-17(10-14)22-12(2)24(19)3;1-5-12-8-4-6(10(14)15)3-7(11)9(8)13(5)2;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;;;/h5-14H,4,15-16,28H2,1-3H3,(H,30,33);3-12H,13-14,26H2,1-2H3,(H,28,32)(H,30,31);5-10H,4,11H2,1-3H3,(H,23,26);3-4H,1-2H3,(H,14,15);3-6H,2,7,11H2,1H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;;;+1;/p-1
InChIKeyYGVKAGQRNZWMID-UHFFFAOYSA-M
MW1991.09 g/mol
LogP12.05
Rot. Bonds24
About Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride
Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158183230) has the molecular formula C99H106BBr2ClN15NaO16 and a molecular weight of 1991.09 g/mol. Its IUPAC name is sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride.
Molecular Properties
| Compound Name | Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 158183230 |
| Molecular Formula | C99H106BBr2ClN15NaO16 |
| Molecular Weight | 1991.09 g/mol |
| Exact Mass | 1987.60 |
| IUPAC Name | sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride |
| SMILES | CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2n1C.Cc1nc2cc(C(=O)O)cc(Br)c2n1C.Cl.NCc1cccc(B(O)O)c1.[Na+].[OH-] |
| InChI | InChI=1S/C27H28N4O3.C25H24N4O3.C20H20BrN3O3.C10H9BrN2O2.C10H13NO2.C7H10BNO2.ClH.Na.H2O/c1-4-34-25(32)15-20-9-5-6-11-23(20)30-27(33)21-13-22(19-10-7-8-18(12-19)16-28)26-24(14-21)29-17(2)31(26)3;1-15-27-22-12-19(25(32)28-21-9-4-3-7-18(21)13-23(30)31)11-20(24(22)29(15)2)17-8-5-6-16(10-17)14-26;1-4-27-18(25)11-13-7-5-6-8-16(13)23-20(26)14-9-15(21)19-17(10-14)22-12(2)24(19)3;1-5-12-8-4-6(10(14)15)3-7(11)9(8)13(5)2;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;;;/h5-14H,4,15-16,28H2,1-3H3,(H,30,33);3-12H,13-14,26H2,1-2H3,(H,28,32)(H,30,31);5-10H,4,11H2,1-3H3,(H,23,26);3-4H,1-2H3,(H,14,15);3-6H,2,7,11H2,1H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;;;+1;/p-1 |
| InChIKey | YGVKAGQRNZWMID-UHFFFAOYSA-M |
| XLogP | 12.05 |
| TPSA | 486.62 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1991.09 |
| LogP ≤ 5 | 12.05 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?
The IUPAC name of Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride (CID 158183230) is sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride.
What is the SMILES notation for Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?
The canonical SMILES for Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1N.CCOC(=O)Cc1ccccc1NC(=O)c1cc(-c2cccc(CN)c2)c2c(c1)nc(C)n2C.CCOC(=O)Cc1ccccc1NC(=O)c1cc(Br)c2c(c1)nc(C)n2C.Cc1nc2cc(C(=O)Nc3ccccc3CC(=O)O)cc(-c3cccc(CN)c3)c2n1C.Cc1nc2cc(C(=O)O)cc(Br)c2n1C.Cl.NCc1cccc(B(O)O)c1.[Na+].[OH-].
What is the InChIKey of Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?
The InChIKey is YGVKAGQRNZWMID-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N4O3.C25H24N4O3.C20H20BrN3O3.C10H9BrN2O2.C10H13NO2.C7H10BNO2.ClH.Na.H2O/c1-4-34-25(32)15-20-9-5-6-11-23(20)30-27(33)21-13-22(19-10-7-8-18(12-19)16-28)26-24(14-21)29-17(2)31(26)3;1-15-27-22-12-19(25(32)28-21-9-4-3-7-18(21)13-23(30)31)11-20(24(22)29(15)2)17-8-5-6-16(10-17)14-26;1-4-27-18(25)11-13-7-5-6-8-16(13)23-20(26)14-9-15(21)19-17(10-14)22-12(2)24(19)3;1-5-12-8-4-6(10(14)15)3-7(11)9(8)13(5)2;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;;;/h5-14H,4,15-16,28H2,1-3H3,(H,30,33);3-12H,13-14,26H2,1-2H3,(H,28,32)(H,30,31);5-10H,4,11H2,1-3H3,(H,23,26);3-4H,1-2H3,(H,14,15);3-6H,2,7,11H2,1H3;1-4,10-11H,5,9H2;1H;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride?
Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1991.09 g/mol, XLogP of 12.05, 24 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium;[3-(aminomethyl)phenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1,2-dimethylbenzimidazole-5-carboxylic acid;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1,2-dimethylbenzimidazole-5-carbonyl]amino]phenyl]acetate;ethyl 2-(2-aminophenyl)acetate;ethyl 2-[2-[(7-bromo-1,2-dimethylbenzimidazole-5-carbonyl)amino]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158183230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158183230 — identifiers, structure, computed properties (public domain)
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