About [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium
[[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium (PubChem CID 137047495) has the molecular formula C27H30N5O3+
and a molecular weight of 472.57 g/mol. Its IUPAC name is [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium.
Molecular Properties
| Compound Name | [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium |
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| PubChem CID | 137047495 |
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| Molecular Formula | C27H30N5O3+ |
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| Molecular Weight | 472.57 g/mol |
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| Exact Mass | 472.23 |
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| IUPAC Name | [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium |
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| SMILES | [H]/N=[N+](\Cc1ccccc1)N=C(N)C(=O)N[C@@H](CC(=O)OCC)Cc1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C27H29N5O3/c1-2-35-25(33)18-24(17-20-13-15-23(16-14-20)22-11-7-4-8-12-22)30-27(34)26(28)31-32(29)19-21-9-5-3-6-10-21/h3-16,24H,2,17-19H2,1H3,(H3-,28,29,30,31,34)/p+1/t24-/m1/s1 |
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| InChIKey | BANZLTTUJPUIHS-XMMPIXPASA-O |
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| XLogP | 3.85 |
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| TPSA | 120.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 472.57 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium?
The IUPAC name of [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium (CID 137047495) is [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium.
What is the SMILES notation for [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium?
The canonical SMILES for [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium is [H]/N=[N+](\Cc1ccccc1)N=C(N)C(=O)N[C@@H](CC(=O)OCC)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium?
The InChIKey is BANZLTTUJPUIHS-XMMPIXPASA-O. The full InChI is InChI=1S/C27H29N5O3/c1-2-35-25(33)18-24(17-20-13-15-23(16-14-20)22-11-7-4-8-12-22)30-27(34)26(28)31-32(29)19-21-9-5-3-6-10-21/h3-16,24H,2,17-19H2,1H3,(H3-,28,29,30,31,34)/p+1/t24-/m1/s1.
What are the key properties of [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium?
[[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium has a molecular weight of 472.57 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-[[(2R)-4-ethoxy-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-2-oxoethylidene]amino]-benzyl-iminoazanium is sourced from PubChem (CID 137047495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).