About 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene
2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene (PubChem CID 142966123) has the molecular formula C26H37ClN6O2
and a molecular weight of 501.08 g/mol. Its IUPAC name is 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene.
Molecular Properties
| Compound Name | 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene |
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| PubChem CID | 142966123 |
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| Molecular Formula | C26H37ClN6O2 |
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| Molecular Weight | 501.08 g/mol |
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| Exact Mass | 500.27 |
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| IUPAC Name | 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene |
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| SMILES | C[C@@H]1CN(C(=O)CN)C(CCCN=C(N)N)C(=O)N1CCc1ccccc1.Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C19H30N6O2.C7H7Cl/c1-14-13-25(17(26)12-20)16(8-5-10-23-19(21)22)18(27)24(14)11-9-15-6-3-2-4-7-15;1-6-2-4-7(8)5-3-6/h2-4,6-7,14,16H,5,8-13,20H2,1H3,(H4,21,22,23);2-5H,1H3/t14-,16?;/m1./s1 |
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| InChIKey | VMMVOTCHLRLNQJ-VHCCSVTPSA-N |
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| XLogP | 2.32 |
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| TPSA | 131.04 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.08 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene?
The IUPAC name of 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene (CID 142966123) is 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene.
What is the SMILES notation for 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene?
The canonical SMILES for 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene is C[C@@H]1CN(C(=O)CN)C(CCCN=C(N)N)C(=O)N1CCc1ccccc1.Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene?
The InChIKey is VMMVOTCHLRLNQJ-VHCCSVTPSA-N. The full InChI is InChI=1S/C19H30N6O2.C7H7Cl/c1-14-13-25(17(26)12-20)16(8-5-10-23-19(21)22)18(27)24(14)11-9-15-6-3-2-4-7-15;1-6-2-4-7(8)5-3-6/h2-4,6-7,14,16H,5,8-13,20H2,1H3,(H4,21,22,23);2-5H,1H3/t14-,16?;/m1./s1.
What are the key properties of 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene?
2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene has a molecular weight of 501.08 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5R)-1-(2-aminoacetyl)-5-methyl-3-oxo-4-(2-phenylethyl)piperazin-2-yl]propyl]guanidine;1-chloro-4-methylbenzene is sourced from PubChem (CID 142966123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).