About 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid
2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (PubChem CID 18537893) has the molecular formula C30H30N6O4
and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.
Molecular Properties
| Compound Name | 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid |
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| PubChem CID | 18537893 |
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| Molecular Formula | C30H30N6O4 |
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| Molecular Weight | 538.61 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid |
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| SMILES | CC(c1nc2ccc(C3(N)CC3)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C |
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| InChI | InChI=1S/C30H30N6O4/c1-17(26-33-21-10-8-19(16-23(21)34-26)30(31)11-12-30)27-35-22-9-7-18(15-24(22)36(27)2)28(37)32-13-14-40-25-6-4-3-5-20(25)29(38)39/h3-10,15-17H,11-14,31H2,1-2H3,(H,32,37)(H,33,34)(H,38,39) |
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| InChIKey | IHKMNNLOMJKVEO-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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| TPSA | 148.15 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.61 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid (CID 18537893) is 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is CC(c1nc2ccc(C3(N)CC3)cc2[nH]1)c1nc2ccc(C(=O)NCCOc3ccccc3C(=O)O)cc2n1C.
What is the InChIKey of 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
The InChIKey is IHKMNNLOMJKVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-17(26-33-21-10-8-19(16-23(21)34-26)30(31)11-12-30)27-35-22-9-7-18(15-24(22)36(27)2)28(37)32-13-14-40-25-6-4-3-5-20(25)29(38)39/h3-10,15-17H,11-14,31H2,1-2H3,(H,32,37)(H,33,34)(H,38,39).
What are the key properties of 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid?
2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid has a molecular weight of 538.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[1-[6-(1-aminocyclopropyl)-1H-benzimidazol-2-yl]ethyl]-3-methylbenzimidazole-5-carbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 18537893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).