About methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate
methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate (PubChem CID 59274487) has the molecular formula C30H53N3O14
and a molecular weight of 679.76 g/mol. Its IUPAC name is methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate.
Molecular Properties
| Compound Name | methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate |
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| PubChem CID | 59274487 |
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| Molecular Formula | C30H53N3O14 |
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| Molecular Weight | 679.76 g/mol |
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| Exact Mass | 679.35 |
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| IUPAC Name | methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate |
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| SMILES | COC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)NC(=O)CCOCCNC(=O)CCCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C30H53N3O14/c1-29(2,3)47-28(39)32-13-7-8-23(34)31-14-19-43-15-9-24(35)33-30(20-44-16-10-25(36)40-4,21-45-17-11-26(37)41-5)22-46-18-12-27(38)42-6/h7-22H2,1-6H3,(H,31,34)(H,32,39)(H,33,35) |
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| InChIKey | TXACYXORATXZFQ-UHFFFAOYSA-N |
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| XLogP | 0.41 |
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| TPSA | 212.35 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 679.76 |
| LogP ≤ 5 | 0.41 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate?
The IUPAC name of methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate (CID 59274487) is methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate.
What is the SMILES notation for methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate?
The canonical SMILES for methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate is COC(=O)CCOCC(COCCC(=O)OC)(COCCC(=O)OC)NC(=O)CCOCCNC(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate?
The InChIKey is TXACYXORATXZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53N3O14/c1-29(2,3)47-28(39)32-13-7-8-23(34)31-14-19-43-15-9-24(35)33-30(20-44-16-10-25(36)40-4,21-45-17-11-26(37)41-5)22-46-18-12-27(38)42-6/h7-22H2,1-6H3,(H,31,34)(H,32,39)(H,33,35).
What are the key properties of methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate?
methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate has a molecular weight of 679.76 g/mol, XLogP of 0.41, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-[3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]ethoxy]propanoylamino]propoxy]propanoate is sourced from PubChem (CID 59274487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).