About N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide (PubChem CID 10280686) has the molecular formula C31H38N4O5
and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide |
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| PubChem CID | 10280686 |
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| Molecular Formula | C31H38N4O5 |
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| Molecular Weight | 546.67 g/mol |
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| Exact Mass | 546.28 |
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| IUPAC Name | N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide |
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| SMILES | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1 |
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| InChI | InChI=1S/C31H38N4O5/c36-28(32-15-8-16-35-17-19-39-20-18-35)25(21-23-9-2-1-3-10-23)33-30(38)31(13-6-7-14-31)34-29(37)27-22-24-11-4-5-12-26(24)40-27/h1-5,9-12,22,25H,6-8,13-21H2,(H,32,36)(H,33,38)(H,34,37)/t25-/m1/s1 |
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| InChIKey | WUPBILRCQRTNRF-RUZDIDTESA-N |
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| XLogP | 3.04 |
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| TPSA | 112.91 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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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 | 546.67 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide (CID 10280686) is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide?
The InChIKey is WUPBILRCQRTNRF-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38N4O5/c36-28(32-15-8-16-35-17-19-39-20-18-35)25(21-23-9-2-1-3-10-23)33-30(38)31(13-6-7-14-31)34-29(37)27-22-24-11-4-5-12-26(24)40-27/h1-5,9-12,22,25H,6-8,13-21H2,(H,32,36)(H,33,38)(H,34,37)/t25-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide?
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10280686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).