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

C57H55ClN2O10S2 — CID 142554328

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

tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate (PubChem CID 142554328) has the molecular formula C57H55ClN2O10S2 and a molecular weight of 1027.66 g/mol. Its IUPAC name is tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-trityloxyiminoacetyl]-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-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate
• PubChem CID: 142554328
• Molecular Formula: C57H55ClN2O10S2
• Molecular Weight: 1027.66 g/mol
• Exact Mass: 1026.30
• IUPAC Name: tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate
• SMILES: COc1ccc(COc2ccc(/C(=N/OC(c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)N(CCSS(=O)(=O)c3ccc(C)cc3)C(=O)OC(C)(C)C)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C57H55ClN2O10S2/c1-40-22-32-48(33-23-40)72(63,64)71-37-36-60(55(62)69-56(2,3)4)54(61)52(59-70-57(43-16-10-7-11-17-43,44-18-12-8-13-19-44)45-20-14-9-15-21-45)49-34-35-50(67-38-41-24-28-46(65-5)29-25-41)53(51(49)58)68-39-42-26-30-47(66-6)31-27-42/h7-35H,36-39H2,1-6H3/b59-52-
• InChIKey: ZRNOJEDMDNGDMW-SIFVNYJGSA-N
• XLogP: 12.42
• TPSA: 139.26 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.66
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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-trityloxyiminoacetyl]-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-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate (CID 142554328) is tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-trityloxyiminoacetyl]-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-trityloxyiminoacetyl]-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-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate is COc1ccc(COc2ccc(/C(=N/OC(c3ccccc3)(c3ccccc3)c3ccccc3)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-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate?

The InChIKey is ZRNOJEDMDNGDMW-SIFVNYJGSA-N. The full InChI is InChI=1S/C57H55ClN2O10S2/c1-40-22-32-48(33-23-40)72(63,64)71-37-36-60(55(62)69-56(2,3)4)54(61)52(59-70-57(43-16-10-7-11-17-43,44-18-12-8-13-19-44)45-20-14-9-15-21-45)49-34-35-50(67-38-41-24-28-46(65-5)29-25-41)53(51(49)58)68-39-42-26-30-47(66-6)31-27-42/h7-35H,36-39H2,1-6H3/b59-52-.

What are the key properties of tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate?

tert-butyl N-[(2Z)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate has a molecular weight of 1027.66 g/mol, XLogP of 12.42, 20 rotatable bonds, 0 hydrogen bond donors, and 12 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-trityloxyiminoacetyl]-N-[2-(4-methylphenyl)sulfonylsulfanylethyl]carbamate is sourced from PubChem (CID 142554328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).