About ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate
ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate (PubChem CID 89448376) has the molecular formula C42H74N8O16S
and a molecular weight of 979.16 g/mol. Its IUPAC name is ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate.
Molecular Properties
| Compound Name | ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate |
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| PubChem CID | 89448376 |
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| Molecular Formula | C42H74N8O16S |
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| Molecular Weight | 979.16 g/mol |
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| Exact Mass | 978.49 |
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| IUPAC Name | ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate |
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| SMILES | CCNC(=O)SCCC(=O)N(CCNC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CCNC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC |
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| InChI | InChI=1S/C42H74N8O16S/c1-8-43-42(60)67-24-15-35(53)50(18-16-44-33(51)25-46(27-36(54)61-9-2)20-22-48(29-38(56)63-11-4)30-39(57)64-12-5)19-17-45-34(52)26-47(28-37(55)62-10-3)21-23-49(31-40(58)65-13-6)32-41(59)66-14-7/h8-32H2,1-7H3,(H,43,60)(H,44,51)(H,45,52) |
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| InChIKey | YKHXXPLXROQJOS-UHFFFAOYSA-N |
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| XLogP | -1.51 |
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| TPSA | 278.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 38 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 979.16 |
| LogP ≤ 5 | -1.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Analyze ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate (CID 89448376) is ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate is CCNC(=O)SCCC(=O)N(CCNC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)CCNC(=O)CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate?
The InChIKey is YKHXXPLXROQJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N8O16S/c1-8-43-42(60)67-24-15-35(53)50(18-16-44-33(51)25-46(27-36(54)61-9-2)20-22-48(29-38(56)63-11-4)30-39(57)64-12-5)19-17-45-34(52)26-47(28-37(55)62-10-3)21-23-49(31-40(58)65-13-6)32-41(59)66-14-7/h8-32H2,1-7H3,(H,43,60)(H,44,51)(H,45,52).
What are the key properties of ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate?
ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate has a molecular weight of 979.16 g/mol, XLogP of -1.51, 38 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[2-[2-[[2-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetyl]amino]ethyl-[3-(ethylcarbamoylsulfanyl)propanoyl]amino]ethylamino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 89448376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).