About benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate
benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 46227835) has the molecular formula C23H28ClN9O3
and a molecular weight of 513.99 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate.
Molecular Properties
| Compound Name | benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate |
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| PubChem CID | 46227835 |
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| Molecular Formula | C23H28ClN9O3 |
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| Molecular Weight | 513.99 g/mol |
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| Exact Mass | 513.20 |
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| IUPAC Name | benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate |
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| SMILES | NC(N)=NCCC[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)C(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C23H28ClN9O3/c24-22-31-19-18(28-13-29-19)20(32-22)33(15-8-9-15)11-17(34)30-16(7-4-10-27-23(25)26)21(35)36-12-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2,(H,30,34)(H4,25,26,27)(H,28,29,31,32)/t16-/m0/s1 |
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| InChIKey | BGHIQLCMICVPIW-INIZCTEOSA-N |
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| XLogP | 1.26 |
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| TPSA | 177.50 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 513.99 |
| LogP ≤ 5 | 1.26 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate (CID 46227835) is benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate is NC(N)=NCCC[C@H](NC(=O)CN(c1nc(Cl)nc2nc[nH]c12)C1CC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate?
The InChIKey is BGHIQLCMICVPIW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28ClN9O3/c24-22-31-19-18(28-13-29-19)20(32-22)33(15-8-9-15)11-17(34)30-16(7-4-10-27-23(25)26)21(35)36-12-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,4,7-12H2,(H,30,34)(H4,25,26,27)(H,28,29,31,32)/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate?
benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 513.99 g/mol, XLogP of 1.26, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[(2-chloro-7H-purin-6-yl)-cyclopropylamino]acetyl]amino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 46227835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).