About [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66785104) has the molecular formula C27H33BrN4O4
and a molecular weight of 557.49 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid |
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| PubChem CID | 66785104 |
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| Molecular Formula | C27H33BrN4O4 |
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| Molecular Weight | 557.49 g/mol |
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| Exact Mass | 556.17 |
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| IUPAC Name | [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid |
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| SMILES | COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)nc2ccccc21 |
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| InChI | InChI=1S/C27H33BrN4O4/c1-36-15-5-14-32-24-8-3-2-7-23(24)30-26(32)20-6-4-13-31(18-20)25(33)17-22(29-27(34)35)16-19-9-11-21(28)12-10-19/h2-3,7-12,20,22,29H,4-6,13-18H2,1H3,(H,34,35)/t20-,22-/m1/s1 |
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| InChIKey | CNXDDNCNLHQMQY-IFMALSPDSA-N |
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| XLogP | 4.81 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.49 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66785104) is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is COCCCn1c([C@@H]2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)O)C2)nc2ccccc21.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The InChIKey is CNXDDNCNLHQMQY-IFMALSPDSA-N. The full InChI is InChI=1S/C27H33BrN4O4/c1-36-15-5-14-32-24-8-3-2-7-23(24)30-26(32)20-6-4-13-31(18-20)25(33)17-22(29-27(34)35)16-19-9-11-21(28)12-10-19/h2-3,7-12,20,22,29H,4-6,13-18H2,1H3,(H,34,35)/t20-,22-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 557.49 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66785104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).