About zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc
zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc (PubChem CID 177273605) has the molecular formula C29H45N12O9Zn4-3
and a molecular weight of 967.31 g/mol. Its IUPAC name is zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc.
Molecular Properties
| Compound Name | zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc |
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| PubChem CID | 177273605 |
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| Molecular Formula | C29H45N12O9Zn4-3 |
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| Molecular Weight | 967.31 g/mol |
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| Exact Mass | 961.06 |
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| IUPAC Name | zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc |
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| SMILES | NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn] |
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| InChI | InChI=1S/3C9H14N4O3.2CH3.4Zn/c3*10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;;;;;;/h3*4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);2*1H3;;;;/q;;;2*-1;;;;+2/p-3/t3*7-;;;;;;/m000....../s1 |
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| InChIKey | LEVSEBLKXCQFHO-BWUVXRFCSA-K |
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| XLogP | -3.61 |
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| TPSA | 358.23 Ų |
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| H-Bond Donors | 9 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 967.31 |
| LogP ≤ 5 | -3.61 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc?
The IUPAC name of zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc (CID 177273605) is zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc.
What is the SMILES notation for zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc?
The canonical SMILES for zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc is NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.NCCC(=O)N[C@@H](Cc1c[n-]cn1)C(=O)O.[CH3-].[CH3-].[Zn+2].[Zn].[Zn].[Zn].
What is the InChIKey of zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc?
The InChIKey is LEVSEBLKXCQFHO-BWUVXRFCSA-K. The full InChI is InChI=1S/3C9H14N4O3.2CH3.4Zn/c3*10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6;;;;;;/h3*4-5,7H,1-3,10H2,(H3,11,12,13,14,15,16);2*1H3;;;;/q;;;2*-1;;;;+2/p-3/t3*7-;;;;;;/m000....../s1.
What are the key properties of zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc?
zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc has a molecular weight of 967.31 g/mol, XLogP of -3.61, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris((2S)-2-(3-aminopropanoylamino)-3-imidazol-1-id-4-ylpropanoic acid);carbanide;zinc is sourced from PubChem (CID 177273605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).