About methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate
methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 170070499) has the molecular formula C40H55N5O11S2
and a molecular weight of 846.04 g/mol. Its IUPAC name is methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate.
Molecular Properties
| Compound Name | methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate |
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| PubChem CID | 170070499 |
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| Molecular Formula | C40H55N5O11S2 |
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| Molecular Weight | 846.04 g/mol |
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| Exact Mass | 845.33 |
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| IUPAC Name | methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate |
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| SMILES | COC(=O)c1cccc(CN(CCO)CCOCC(CSCCOCCOCCOc2ccc(N=C=S)cc2)OCCN(CCO)Cc2cccc(C(=O)OC)n2)n1 |
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| InChI | InChI=1S/C40H55N5O11S2/c1-50-39(48)37-7-3-5-33(42-37)27-44(13-17-46)15-19-54-29-36(55-20-16-45(14-18-47)28-34-6-4-8-38(43-34)40(49)51-2)30-58-26-25-53-22-21-52-23-24-56-35-11-9-32(10-12-35)41-31-57/h3-12,36,46-47H,13-30H2,1-2H3 |
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| InChIKey | YBWFRLFMTQKRHD-UHFFFAOYSA-N |
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| XLogP | 3.32 |
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| TPSA | 183.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 18 |
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| Rotatable Bonds | 32 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 846.04 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Analyze methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate (CID 170070499) is methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(CCO)CCOCC(CSCCOCCOCCOc2ccc(N=C=S)cc2)OCCN(CCO)Cc2cccc(C(=O)OC)n2)n1.
What is the InChIKey of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is YBWFRLFMTQKRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O11S2/c1-50-39(48)37-7-3-5-33(42-37)27-44(13-17-46)15-19-54-29-36(55-20-16-45(14-18-47)28-34-6-4-8-38(43-34)40(49)51-2)30-58-26-25-53-22-21-52-23-24-56-35-11-9-32(10-12-35)41-31-57/h3-12,36,46-47H,13-30H2,1-2H3.
What are the key properties of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 846.04 g/mol, XLogP of 3.32, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-3-[2-[2-[2-(4-isothiocyanatophenoxy)ethoxy]ethoxy]ethylsulfanyl]propoxy]ethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 170070499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).