About 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (PubChem CID 23625473) has the molecular formula C29H37ClN4O4
and a molecular weight of 541.09 g/mol. Its IUPAC name is 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.
Molecular Properties
| Compound Name | 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide |
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| PubChem CID | 23625473 |
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| Molecular Formula | C29H37ClN4O4 |
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| Molecular Weight | 541.09 g/mol |
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| Exact Mass | 540.25 |
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| IUPAC Name | 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide |
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| SMILES | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cccc(Cl)c1 |
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| InChI | InChI=1S/C29H37ClN4O4/c30-24-11-6-10-23(21-24)26(35)33-29(12-4-5-13-29)28(37)32-25(20-22-8-2-1-3-9-22)27(36)31-14-7-15-34-16-18-38-19-17-34/h1-3,6,8-11,21,25H,4-5,7,12-20H2,(H,31,36)(H,32,37)(H,33,35)/t25-/m1/s1 |
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| InChIKey | VLSAFDFRQWIAHI-RUZDIDTESA-N |
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| XLogP | 2.95 |
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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 | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.09 |
| LogP ≤ 5 | 2.95 |
| 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 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The IUPAC name of 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (CID 23625473) is 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The InChIKey is VLSAFDFRQWIAHI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37ClN4O4/c30-24-11-6-10-23(21-24)26(35)33-29(12-4-5-13-29)28(37)32-25(20-22-8-2-1-3-9-22)27(36)31-14-7-15-34-16-18-38-19-17-34/h1-3,6,8-11,21,25H,4-5,7,12-20H2,(H,31,36)(H,32,37)(H,33,35)/t25-/m1/s1.
What are the key properties of 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide has a molecular weight of 541.09 g/mol, XLogP of 2.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is sourced from PubChem (CID 23625473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).