About N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide (PubChem CID 10303737) has the molecular formula C35H42N4O4
and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide.
Molecular Properties
| Compound Name | N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide |
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| PubChem CID | 10303737 |
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| Molecular Formula | C35H42N4O4 |
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| Molecular Weight | 582.75 g/mol |
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| Exact Mass | 582.32 |
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| IUPAC Name | N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide |
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| SMILES | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C35H42N4O4/c40-32(30-16-14-29(15-17-30)28-12-5-2-6-13-28)38-35(18-7-8-19-35)34(42)37-31(26-27-10-3-1-4-11-27)33(41)36-20-9-21-39-22-24-43-25-23-39/h1-6,10-17,31H,7-9,18-26H2,(H,36,41)(H,37,42)(H,38,40)/t31-/m1/s1 |
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| InChIKey | ZTGMJEWCWMMZFU-WJOKGBTCSA-N |
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| XLogP | 3.96 |
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| TPSA | 99.77 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.75 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 3 |
| 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 N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide?
The IUPAC name of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide (CID 10303737) is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide.
What is the SMILES notation for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide?
The canonical SMILES for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide?
The InChIKey is ZTGMJEWCWMMZFU-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H42N4O4/c40-32(30-16-14-29(15-17-30)28-12-5-2-6-13-28)38-35(18-7-8-19-35)34(42)37-31(26-27-10-3-1-4-11-27)33(41)36-20-9-21-39-22-24-43-25-23-39/h1-6,10-17,31H,7-9,18-26H2,(H,36,41)(H,37,42)(H,38,40)/t31-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide?
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-4-phenylbenzamide has a molecular weight of 582.75 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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]-4-phenylbenzamide is sourced from PubChem (CID 10303737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).