tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate

C38H43ClN2O9S2 — CID 142554320

About tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate

tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate (PubChem CID 142554320) has the molecular formula C38H43ClN2O9S2 and a molecular weight of 771.35 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate
• PubChem CID: 142554320
• Molecular Formula: C38H43ClN2O9S2
• Molecular Weight: 771.35 g/mol
• Exact Mass: 770.21
• IUPAC Name: tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate
• SMILES: COc1ccc(COc2ccc(C(=O)N(C(=O)OC(C)(C)C)N(C)CCSS(=O)(=O)c3ccc(C)cc3)c(Cl)c2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H43ClN2O9S2/c1-26-8-18-31(19-9-26)52(44,45)51-23-22-40(5)41(37(43)50-38(2,3)4)36(42)32-20-21-33(48-24-27-10-14-29(46-6)15-11-27)35(34(32)39)49-25-28-12-16-30(47-7)17-13-28/h8-21H,22-25H2,1-7H3
• InChIKey: YCEXAQMRAITURE-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 120.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.35
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate?

The IUPAC name of tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate (CID 142554320) is tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate is COc1ccc(COc2ccc(C(=O)N(C(=O)OC(C)(C)C)N(C)CCSS(=O)(=O)c3ccc(C)cc3)c(Cl)c2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate?

The InChIKey is YCEXAQMRAITURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN2O9S2/c1-26-8-18-31(19-9-26)52(44,45)51-23-22-40(5)41(37(43)50-38(2,3)4)36(42)32-20-21-33(48-24-27-10-14-29(46-6)15-11-27)35(34(32)39)49-25-28-12-16-30(47-7)17-13-28/h8-21H,22-25H2,1-7H3.

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

tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate has a molecular weight of 771.35 g/mol, XLogP of 8.17, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]-N-[methyl-[2-(4-methylphenyl)sulfonylsulfanylethyl]amino]carbamate is sourced from PubChem (CID 142554320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).