About (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 71271825) has the molecular formula C24H41FN6O7
and a molecular weight of 544.63 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid |
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| PubChem CID | 71271825 |
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| Molecular Formula | C24H41FN6O7 |
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| Molecular Weight | 544.63 g/mol |
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| Exact Mass | 544.30 |
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| IUPAC Name | (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid |
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| SMILES | CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNCCCCCCn1cc(CCCF)nn1)C(=O)O |
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| InChI | InChI=1S/C24H41FN6O7/c1-30(24(38)27-19(22(34)35)11-12-21(32)33)20(23(36)37)10-4-6-15-26-14-5-2-3-7-16-31-17-18(28-29-31)9-8-13-25/h17,19-20,26H,2-16H2,1H3,(H,27,38)(H,32,33)(H,34,35)(H,36,37)/t19-,20-/m0/s1 |
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| InChIKey | MEEFWDDBCHPDOO-PMACEKPBSA-N |
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| XLogP | 1.91 |
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| TPSA | 186.98 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 22 |
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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 | 544.63 |
| LogP ≤ 5 | 1.91 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
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 (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (CID 71271825) is (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNCCCCCCn1cc(CCCF)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is MEEFWDDBCHPDOO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H41FN6O7/c1-30(24(38)27-19(22(34)35)11-12-21(32)33)20(23(36)37)10-4-6-15-26-14-5-2-3-7-16-31-17-18(28-29-31)9-8-13-25/h17,19-20,26H,2-16H2,1H3,(H,27,38)(H,32,33)(H,34,35)(H,36,37)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 544.63 g/mol, XLogP of 1.91, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 71271825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).