About methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate
methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate (PubChem CID 53318692) has the molecular formula C24H30Cl2N2O6S4
and a molecular weight of 641.69 g/mol. Its IUPAC name is methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate.
Molecular Properties
| Compound Name | methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate |
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| PubChem CID | 53318692 |
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| Molecular Formula | C24H30Cl2N2O6S4 |
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| Molecular Weight | 641.69 g/mol |
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| Exact Mass | 640.04 |
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| IUPAC Name | methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate |
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| SMILES | COC(=O)C(CCSSCCC(NCCC(=O)c1ccc(Cl)s1)C(=O)OC)NCCC(=O)c1ccc(Cl)s1 |
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| InChI | InChI=1S/C24H30Cl2N2O6S4/c1-33-23(31)15(27-11-7-17(29)19-3-5-21(25)37-19)9-13-35-36-14-10-16(24(32)34-2)28-12-8-18(30)20-4-6-22(26)38-20/h3-6,15-16,27-28H,7-14H2,1-2H3 |
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| InChIKey | CPPVULXPGQWIQE-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 110.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 641.69 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Analyze methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The IUPAC name of methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate (CID 53318692) is methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate.
What is the SMILES notation for methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The canonical SMILES for methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate is COC(=O)C(CCSSCCC(NCCC(=O)c1ccc(Cl)s1)C(=O)OC)NCCC(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
The InChIKey is CPPVULXPGQWIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O6S4/c1-33-23(31)15(27-11-7-17(29)19-3-5-21(25)37-19)9-13-35-36-14-10-16(24(32)34-2)28-12-8-18(30)20-4-6-22(26)38-20/h3-6,15-16,27-28H,7-14H2,1-2H3.
What are the key properties of methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate?
methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate has a molecular weight of 641.69 g/mol, XLogP of 5.39, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-[[3-[[3-(5-chlorothiophen-2-yl)-3-oxopropyl]amino]-4-methoxy-4-oxobutyl]disulfanyl]butanoate is sourced from PubChem (CID 53318692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).