About (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid
(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6479960) has the molecular formula C29H28N4O5
and a molecular weight of 512.57 g/mol. Its IUPAC name is (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid |
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| PubChem CID | 6479960 |
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| Molecular Formula | C29H28N4O5 |
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| Molecular Weight | 512.57 g/mol |
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| Exact Mass | 512.21 |
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| IUPAC Name | (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid |
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| SMILES | O=C(O)/C=C/c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cc1 |
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| InChI | InChI=1S/C29H28N4O5/c34-26(31-22-10-6-19(7-11-22)8-13-27(35)36)17-30-29(37)20-9-12-25-24(16-20)32-28(21-14-15-38-18-21)33(25)23-4-2-1-3-5-23/h6-16,18,23H,1-5,17H2,(H,30,37)(H,31,34)(H,35,36)/b13-8+ |
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| InChIKey | NPDLGVZOTGAFKY-MDWZMJQESA-N |
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| XLogP | 5.27 |
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| TPSA | 126.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.57 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid (CID 6479960) is (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)CNC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)cc1.
What is the InChIKey of (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is NPDLGVZOTGAFKY-MDWZMJQESA-N. The full InChI is InChI=1S/C29H28N4O5/c34-26(31-22-10-6-19(7-11-22)8-13-27(35)36)17-30-29(37)20-9-12-25-24(16-20)32-28(21-14-15-38-18-21)33(25)23-4-2-1-3-5-23/h6-16,18,23H,1-5,17H2,(H,30,37)(H,31,34)(H,35,36)/b13-8+.
What are the key properties of (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 512.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6479960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).