tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate

C32H47FN4O3SSi — CID 59511854

About tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate

tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate (PubChem CID 59511854) has the molecular formula C32H47FN4O3SSi and a molecular weight of 614.90 g/mol. Its IUPAC name is tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
• PubChem CID: 59511854
• Molecular Formula: C32H47FN4O3SSi
• Molecular Weight: 614.90 g/mol
• Exact Mass: 614.31
• IUPAC Name: tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate
• SMILES: CCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)C(N)=S)c1
• InChI: InChI=1S/C32H47FN4O3SSi/c1-11-22-14-26(28(33)27(15-22)40-42(19(2)3,20(4)5)21(6)7)29(30(35)41)37-25-13-12-23(17-34)24(16-25)18-36-31(38)39-32(8,9)10/h12-16,19-21,29,37H,11,18H2,1-10H3,(H2,35,41)(H,36,38)
• InChIKey: GVACCRIJWKUIBG-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 109.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.90
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate (CID 59511854) is tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate is CCc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)C(N)=S)c1.

What is the InChIKey of tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?

The InChIKey is GVACCRIJWKUIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FN4O3SSi/c1-11-22-14-26(28(33)27(15-22)40-42(19(2)3,20(4)5)21(6)7)29(30(35)41)37-25-13-12-23(17-34)24(16-25)18-36-31(38)39-32(8,9)10/h12-16,19-21,29,37H,11,18H2,1-10H3,(H2,35,41)(H,36,38).

What are the key properties of tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate?

tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate has a molecular weight of 614.90 g/mol, XLogP of 8.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[[2-amino-1-[5-ethyl-2-fluoro-3-tri(propan-2-yl)silyloxyphenyl]-2-sulfanylideneethyl]amino]-2-cyanophenyl]methyl]carbamate is sourced from PubChem (CID 59511854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).