tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-morpholin-4-yliminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate

C42H48ClN3O10S2 — CID 142554313

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
• PubChem CID: 142554313
• Molecular Formula: C42H48ClN3O10S2
• Molecular Weight: 854.44 g/mol
• Exact Mass: 853.25
• 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
• 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
• 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-
• InChIKey: SFJLDORTAFUJMJ-XUMWXMTGSA-N
• XLogP: 7.75
• TPSA: 142.50 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
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'}

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).