About [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate (PubChem CID 6606213) has the molecular formula C21H34N2O5
and a molecular weight of 394.51 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate.
Molecular Properties
| Compound Name | [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate |
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| PubChem CID | 6606213 |
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| Molecular Formula | C21H34N2O5 |
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| Molecular Weight | 394.51 g/mol |
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| Exact Mass | 394.25 |
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| IUPAC Name | [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate |
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| SMILES | C=CCCCC(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO |
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| InChI | InChI=1S/C21H34N2O5/c1-4-6-7-11-20(26)28-15-16(3)22-21(27)17(9-5-2)13-19(25)23-12-8-10-18(23)14-24/h4-5,16-18,24H,1-2,6-15H2,3H3,(H,22,27)/t16-,17+,18-/m0/s1 |
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| InChIKey | PANVMGJXBNRFHC-KSZLIROESA-N |
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| XLogP | 1.96 |
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| TPSA | 95.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 28 |
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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 | 394.51 |
| LogP ≤ 5 | 1.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate?
The IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate (CID 6606213) is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate.
What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate?
The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate is C=CCCCC(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO.
What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate?
The InChIKey is PANVMGJXBNRFHC-KSZLIROESA-N. The full InChI is InChI=1S/C21H34N2O5/c1-4-6-7-11-20(26)28-15-16(3)22-21(27)17(9-5-2)13-19(25)23-12-8-10-18(23)14-24/h4-5,16-18,24H,1-2,6-15H2,3H3,(H,22,27)/t16-,17+,18-/m0/s1.
What are the key properties of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate?
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate has a molecular weight of 394.51 g/mol, XLogP of 1.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate is sourced from PubChem (CID 6606213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).