tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate

C38H47N3O7S2 — CID 18461414

About tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate

tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate (PubChem CID 18461414) has the molecular formula C38H47N3O7S2 and a molecular weight of 721.94 g/mol. Its IUPAC name is tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate
• PubChem CID: 18461414
• Molecular Formula: C38H47N3O7S2
• Molecular Weight: 721.94 g/mol
• Exact Mass: 721.29
• IUPAC Name: tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccc1NC(=O)COc1ccc(CC2SC(=O)NC2=O)cc1
• InChI: InChI=1S/C38H47N3O7S2/c1-36(2,3)26-18-25(19-27(32(26)43)37(4,5)6)49-24-15-16-28(29(20-24)41(10)35(46)48-38(7,8)9)39-31(42)21-47-23-13-11-22(12-14-23)17-30-33(44)40-34(45)50-30/h11-16,18-20,30,43H,17,21H2,1-10H3,(H,39,42)(H,40,44,45)
• InChIKey: FHVNBJOWAMBEDV-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.94
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate (CID 18461414) is tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ccc1NC(=O)COc1ccc(CC2SC(=O)NC2=O)cc1.

What is the InChIKey of tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate?

The InChIKey is FHVNBJOWAMBEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O7S2/c1-36(2,3)26-18-25(19-27(32(26)43)37(4,5)6)49-24-15-16-28(29(20-24)41(10)35(46)48-38(7,8)9)39-31(42)21-47-23-13-11-22(12-14-23)17-30-33(44)40-34(45)50-30/h11-16,18-20,30,43H,17,21H2,1-10H3,(H,39,42)(H,40,44,45).

What are the key properties of tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate?

tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate has a molecular weight of 721.94 g/mol, XLogP of 8.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate is sourced from PubChem (CID 18461414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).