About methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate
methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate (PubChem CID 25190568) has the molecular formula C28H27N5O5S
and a molecular weight of 545.62 g/mol. Its IUPAC name is methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate |
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| PubChem CID | 25190568 |
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| Molecular Formula | C28H27N5O5S |
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| Molecular Weight | 545.62 g/mol |
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| Exact Mass | 545.17 |
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| IUPAC Name | methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate |
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| SMILES | COC(=O)/C=C(\C)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1 |
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| InChI | InChI=1S/C28H27N5O5S/c1-17(15-25(35)38-3)22-11-12-23(39-22)26(36)31-28-30-20-16-19(9-10-21(20)33(28)14-13-24(29)34)32(2)27(37)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H2,29,34)(H,30,31,36)/b17-15+ |
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| InChIKey | USQZWDHUDUNEHI-BMRADRMJSA-N |
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| XLogP | 4.08 |
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| TPSA | 136.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.62 |
| LogP ≤ 5 | 4.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate (CID 25190568) is methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1.
What is the InChIKey of methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate?
The InChIKey is USQZWDHUDUNEHI-BMRADRMJSA-N. The full InChI is InChI=1S/C28H27N5O5S/c1-17(15-25(35)38-3)22-11-12-23(39-22)26(36)31-28-30-20-16-19(9-10-21(20)33(28)14-13-24(29)34)32(2)27(37)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H2,29,34)(H,30,31,36)/b17-15+.
What are the key properties of methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate?
methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate has a molecular weight of 545.62 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]carbamoyl]thiophen-2-yl]but-2-enoate is sourced from PubChem (CID 25190568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).