About tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate
tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate (PubChem CID 142554313) has the molecular formula C42H48ClN3O10S2
and a molecular weight of 854.44 g/mol. Its IUPAC name is tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate |
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| PubChem CID | 142554313 |
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| Molecular Formula | C42H48ClN3O10S2 |
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| Molecular Weight | 854.44 g/mol |
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| Exact Mass | 853.25 |
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| IUPAC Name | tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate |
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| SMILES | COc1ccc(COc2ccc(/C(=N/N3CCOCC3)C(=O)N(CCSS(=O)(=O)c3ccc(C)cc3)C(=O)OC(C)(C)C)c(Cl)c2OCc2ccc(OC)cc2)cc1 |
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| InChI | InChI=1S/C42H48ClN3O10S2/c1-29-7-17-34(18-8-29)58(49,50)57-26-23-46(41(48)56-42(2,3)4)40(47)38(44-45-21-24-53-25-22-45)35-19-20-36(54-27-30-9-13-32(51-5)14-10-30)39(37(35)43)55-28-31-11-15-33(52-6)16-12-31/h7-20H,21-28H2,1-6H3/b44-38- |
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| InChIKey | SFJLDORTAFUJMJ-XUMWXMTGSA-N |
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| XLogP | 7.75 |
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| TPSA | 142.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 854.44 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate (CID 142554313) is tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate is COc1ccc(COc2ccc(/C(=N/N3CCOCC3)C(=O)N(CCSS(=O)(=O)c3ccc(C)cc3)C(=O)OC(C)(C)C)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate?
The InChIKey is SFJLDORTAFUJMJ-XUMWXMTGSA-N. The full InChI is InChI=1S/C42H48ClN3O10S2/c1-29-7-17-34(18-8-29)58(49,50)57-26-23-46(41(48)56-42(2,3)4)40(47)38(44-45-21-24-53-25-22-45)35-19-20-36(54-27-30-9-13-32(51-5)14-10-30)39(37(35)43)55-28-31-11-15-33(52-6)16-12-31/h7-20H,21-28H2,1-6H3/b44-38-.
What are the key properties of tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate?
tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate has a molecular weight of 854.44 g/mol, XLogP of 7.75, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate is sourced from PubChem (CID 142554313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).