About 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate
2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate (PubChem CID 140802846) has the molecular formula C42H46N2O8S
and a molecular weight of 738.90 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate.
Molecular Properties
| Compound Name | 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate |
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| PubChem CID | 140802846 |
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| Molecular Formula | C42H46N2O8S |
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| Molecular Weight | 738.90 g/mol |
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| Exact Mass | 738.30 |
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| IUPAC Name | 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate |
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| SMILES | CC(C)(C)OC(=O)N(CCCCOC(=O)OCCON1C(=O)c2ccccc2C1=O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C42H46N2O8S/c1-41(2,3)52-39(47)43(26-15-16-28-49-40(48)50-29-30-51-44-37(45)35-24-13-14-25-36(35)38(44)46)27-17-31-53-42(32-18-7-4-8-19-32,33-20-9-5-10-21-33)34-22-11-6-12-23-34/h4-14,18-25H,15-17,26-31H2,1-3H3 |
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| InChIKey | OVYBNUSEOUTAFY-UHFFFAOYSA-N |
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| XLogP | 8.50 |
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| TPSA | 111.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 738.90 |
| LogP ≤ 5 | 8.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate (CID 140802846) is 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate is CC(C)(C)OC(=O)N(CCCCOC(=O)OCCON1C(=O)c2ccccc2C1=O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate?
The InChIKey is OVYBNUSEOUTAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2O8S/c1-41(2,3)52-39(47)43(26-15-16-28-49-40(48)50-29-30-51-44-37(45)35-24-13-14-25-36(35)38(44)46)27-17-31-53-42(32-18-7-4-8-19-32,33-20-9-5-10-21-33)34-22-11-6-12-23-34/h4-14,18-25H,15-17,26-31H2,1-3H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate?
2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate has a molecular weight of 738.90 g/mol, XLogP of 8.50, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-(3-tritylsulfanylpropyl)amino]butyl carbonate is sourced from PubChem (CID 140802846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).