About dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate (PubChem CID 10919597) has the molecular formula C41H44N2O9
and a molecular weight of 708.81 g/mol. Its IUPAC name is dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate.
Molecular Properties
| Compound Name | dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate |
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| PubChem CID | 10919597 |
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| Molecular Formula | C41H44N2O9 |
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| Molecular Weight | 708.81 g/mol |
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| Exact Mass | 708.30 |
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| IUPAC Name | dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate |
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| SMILES | CCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)NC(=O)CCC(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C41H44N2O9/c1-2-3-25-42-39(46)35(43-36(44)23-24-37(45)49-27-31-13-7-4-8-14-31)26-30-19-21-34(22-20-30)52-38(40(47)50-28-32-15-9-5-10-16-32)41(48)51-29-33-17-11-6-12-18-33/h4-22,35,38H,2-3,23-29H2,1H3,(H,42,46)(H,43,44)/t35-/m0/s1 |
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| InChIKey | LMKFJKUEHRPNMH-DHUJRADRSA-N |
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| XLogP | 5.39 |
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| TPSA | 146.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 708.81 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate?
The IUPAC name of dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate (CID 10919597) is dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate.
What is the SMILES notation for dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate?
The canonical SMILES for dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate is CCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)NC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate?
The InChIKey is LMKFJKUEHRPNMH-DHUJRADRSA-N. The full InChI is InChI=1S/C41H44N2O9/c1-2-3-25-42-39(46)35(43-36(44)23-24-37(45)49-27-31-13-7-4-8-14-31)26-30-19-21-34(22-20-30)52-38(40(47)50-28-32-15-9-5-10-16-32)41(48)51-29-33-17-11-6-12-18-33/h4-22,35,38H,2-3,23-29H2,1H3,(H,42,46)(H,43,44)/t35-/m0/s1.
What are the key properties of dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate?
dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate has a molecular weight of 708.81 g/mol, XLogP of 5.39, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[4-[(2S)-3-(butylamino)-3-oxo-2-[(4-oxo-4-phenylmethoxybutanoyl)amino]propyl]phenoxy]propanedioate is sourced from PubChem (CID 10919597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).