About (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 6479949) has the molecular formula C30H30N4O5
and a molecular weight of 526.59 g/mol. Its IUPAC name is (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid |
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| PubChem CID | 6479949 |
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| Molecular Formula | C30H30N4O5 |
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| Molecular Weight | 526.59 g/mol |
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| Exact Mass | 526.22 |
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| IUPAC Name | (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid |
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| SMILES | C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1 |
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| InChI | InChI=1S/C30H30N4O5/c1-19(29(37)32-23-11-7-20(8-12-23)9-14-27(35)36)31-30(38)21-10-13-26-25(17-21)33-28(22-15-16-39-18-22)34(26)24-5-3-2-4-6-24/h7-19,24H,2-6H2,1H3,(H,31,38)(H,32,37)(H,35,36)/b14-9+/t19-/m1/s1 |
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| InChIKey | POVKMUXXHHNJIG-CECLQJIQSA-N |
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| XLogP | 5.66 |
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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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.59 |
| LogP ≤ 5 | 5.66 |
| 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-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid (CID 6479949) is (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid is C[C@@H](NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is POVKMUXXHHNJIG-CECLQJIQSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-19(29(37)32-23-11-7-20(8-12-23)9-14-27(35)36)31-30(38)21-10-13-26-25(17-21)33-28(22-15-16-39-18-22)34(26)24-5-3-2-4-6-24/h7-19,24H,2-6H2,1H3,(H,31,38)(H,32,37)(H,35,36)/b14-9+/t19-/m1/s1.
What are the key properties of (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6479949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).