About (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
(2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 155529181) has the molecular formula C28H47N5O2
and a molecular weight of 485.72 g/mol. Its IUPAC name is (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
Molecular Properties
| Compound Name | (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide |
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| PubChem CID | 155529181 |
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| Molecular Formula | C28H47N5O2 |
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| Molecular Weight | 485.72 g/mol |
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| Exact Mass | 485.37 |
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| IUPAC Name | (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide |
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| SMILES | NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1 |
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| InChI | InChI=1S/C28H47N5O2/c29-17-9-20-30-18-7-8-19-31-21-10-22-32-28(35)26(23-25-13-5-2-6-14-25)33-27(34)16-15-24-11-3-1-4-12-24/h1,3-4,11-12,15-16,25-26,30-31H,2,5-10,13-14,17-23,29H2,(H,32,35)(H,33,34)/b16-15+/t26-/m0/s1 |
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| InChIKey | JLHNNIALZUDMPM-OXVFXORMSA-N |
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| XLogP | 2.97 |
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| TPSA | 108.28 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.72 |
| LogP ≤ 5 | 2.97 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 155529181) is (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is JLHNNIALZUDMPM-OXVFXORMSA-N. The full InChI is InChI=1S/C28H47N5O2/c29-17-9-20-30-18-7-8-19-31-21-10-22-32-28(35)26(23-25-13-5-2-6-14-25)33-27(34)16-15-24-11-3-1-4-12-24/h1,3-4,11-12,15-16,25-26,30-31H,2,5-10,13-14,17-23,29H2,(H,32,35)(H,33,34)/b16-15+/t26-/m0/s1.
What are the key properties of (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 485.72 g/mol, XLogP of 2.97, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 155529181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).