tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate

C34H45N3O6SSi — CID 91074481

About tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate (PubChem CID 91074481) has the molecular formula C34H45N3O6SSi and a molecular weight of 651.90 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate
• PubChem CID: 91074481
• Molecular Formula: C34H45N3O6SSi
• Molecular Weight: 651.90 g/mol
• Exact Mass: 651.28
• IUPAC Name: tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)Cc1ccc(N2C=C(O)N(CC[Si](C)(C)C)S2(=O)=O)c(OCc2ccccc2)c1
• InChI: InChI=1S/C34H45N3O6SSi/c1-34(2,3)43-33(39)35-29(21-26-13-9-7-10-14-26)22-28-17-18-30(31(23-28)42-25-27-15-11-8-12-16-27)37-24-32(38)36(44(37,40)41)19-20-45(4,5)6/h7-18,23-24,29,38H,19-22,25H2,1-6H3,(H,35,39)
• InChIKey: VBHKHAUSPRMOFA-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.90
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate (CID 91074481) is tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)Cc1ccc(N2C=C(O)N(CC[Si](C)(C)C)S2(=O)=O)c(OCc2ccccc2)c1.

What is the InChIKey of tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate?

The InChIKey is VBHKHAUSPRMOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O6SSi/c1-34(2,3)43-33(39)35-29(21-26-13-9-7-10-14-26)22-28-17-18-30(31(23-28)42-25-27-15-11-8-12-16-27)37-24-32(38)36(44(37,40)41)19-20-45(4,5)6/h7-18,23-24,29,38H,19-22,25H2,1-6H3,(H,35,39).

What are the key properties of tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate has a molecular weight of 651.90 g/mol, XLogP of 7.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[4-hydroxy-1,1-dioxo-5-(2-trimethylsilylethyl)-1,2,5-thiadiazol-2-yl]-3-phenylmethoxyphenyl]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 91074481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).