About (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide
(2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 58583174) has the molecular formula C26H51N7O6
and a molecular weight of 557.74 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide |
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| PubChem CID | 58583174 |
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| Molecular Formula | C26H51N7O6 |
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| Molecular Weight | 557.74 g/mol |
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| Exact Mass | 557.39 |
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| IUPAC Name | (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide |
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| SMILES | CNCCN(CCNC)CC(=O)NCCOCCOCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC |
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| InChI | InChI=1S/C26H51N7O6/c1-20(2)17-21(26(37)33-11-6-7-22(33)25(36)29-5)31-24(35)19-39-16-15-38-14-10-30-23(34)18-32(12-8-27-3)13-9-28-4/h20-22,27-28H,6-19H2,1-5H3,(H,29,36)(H,30,34)(H,31,35)/t21-,22-/m0/s1 |
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| InChIKey | CBKMIDBBUNBKLI-VXKWHMMOSA-N |
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| XLogP | -1.86 |
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| TPSA | 153.37 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.74 |
| LogP ≤ 5 | -1.86 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide (CID 58583174) is (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide is CNCCN(CCNC)CC(=O)NCCOCCOCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NC.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is CBKMIDBBUNBKLI-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H51N7O6/c1-20(2)17-21(26(37)33-11-6-7-22(33)25(36)29-5)31-24(35)19-39-16-15-38-14-10-30-23(34)18-32(12-8-27-3)13-9-28-4/h20-22,27-28H,6-19H2,1-5H3,(H,29,36)(H,30,34)(H,31,35)/t21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 557.74 g/mol, XLogP of -1.86, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-[2-[2-[[2-[bis[2-(methylamino)ethyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-4-methylpentanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58583174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).