About (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid
(2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid (PubChem CID 122617032) has the molecular formula C25H32FN5O8
and a molecular weight of 549.56 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid |
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| PubChem CID | 122617032 |
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| Molecular Formula | C25H32FN5O8 |
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| Molecular Weight | 549.56 g/mol |
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| Exact Mass | 549.22 |
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| IUPAC Name | (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid |
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| SMILES | O=C(O)CC[C@H](NC(=O)C[C@H](NC(=O)CCCCc1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O |
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| InChI | InChI=1S/C25H32FN5O8/c26-13-3-5-17-15-31(30-29-17)18-9-7-16(8-10-18)4-1-2-6-21(32)28-20(25(38)39)14-22(33)27-19(24(36)37)11-12-23(34)35/h7-10,15,19-20H,1-6,11-14H2,(H,27,33)(H,28,32)(H,34,35)(H,36,37)(H,38,39)/t19-,20-/m0/s1 |
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| InChIKey | ZOTRNEXCACAESA-PMACEKPBSA-N |
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| XLogP | 1.28 |
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| TPSA | 200.81 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.56 |
| LogP ≤ 5 | 1.28 |
| 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-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid (CID 122617032) is (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)C[C@H](NC(=O)CCCCc1ccc(-n2cc(CCCF)nn2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid?
The InChIKey is ZOTRNEXCACAESA-PMACEKPBSA-N. The full InChI is InChI=1S/C25H32FN5O8/c26-13-3-5-17-15-31(30-29-17)18-9-7-16(8-10-18)4-1-2-6-21(32)28-20(25(38)39)14-22(33)27-19(24(36)37)11-12-23(34)35/h7-10,15,19-20H,1-6,11-14H2,(H,27,33)(H,28,32)(H,34,35)(H,36,37)(H,38,39)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid?
(2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid has a molecular weight of 549.56 g/mol, XLogP of 1.28, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-carboxy-3-[5-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]pentanoylamino]propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 122617032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).