[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

C28H39F3N6O6S — CID 91172269

About [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate

[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (PubChem CID 91172269) has the molecular formula C28H39F3N6O6S and a molecular weight of 644.72 g/mol. Its IUPAC name is [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
• PubChem CID: 91172269
• Molecular Formula: C28H39F3N6O6S
• Molecular Weight: 644.72 g/mol
• Exact Mass: 644.26
• IUPAC Name: [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate
• SMILES: CC(=O)Nc1nc(CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(CN(C)C(=O)C(F)(F)F)s1
• InChI: InChI=1S/C28H39F3N6O6S/c1-16(38)33-23-34-19(20(44-23)15-37(8)21(39)27(29,30)31)14-11-17-9-12-18(13-10-17)35-28(25(2,3)4,42-22(32)40)43-24(41)36-26(5,6)7/h9-10,12-13,35H,11,14-15H2,1-8H3,(H2,32,40)(H,36,41)(H,33,34,38)
• InChIKey: NXRWATUYRZXYKZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 164.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.72
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?

The IUPAC name of [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate (CID 91172269) is [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate.

What is the SMILES notation for [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?

The canonical SMILES for [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is CC(=O)Nc1nc(CCc2ccc(NC(OC(N)=O)(OC(=O)NC(C)(C)C)C(C)(C)C)cc2)c(CN(C)C(=O)C(F)(F)F)s1.

What is the InChIKey of [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?

The InChIKey is NXRWATUYRZXYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N6O6S/c1-16(38)33-23-34-19(20(44-23)15-37(8)21(39)27(29,30)31)14-11-17-9-12-18(13-10-17)35-28(25(2,3)4,42-22(32)40)43-24(41)36-26(5,6)7/h9-10,12-13,35H,11,14-15H2,1-8H3,(H2,32,40)(H,36,41)(H,33,34,38).

What are the key properties of [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate?

[1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate has a molecular weight of 644.72 g/mol, XLogP of 5.14, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-[2-acetamido-5-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazol-4-yl]ethyl]anilino]-1-carbamoyloxy-2,2-dimethylpropyl] N-tert-butylcarbamate is sourced from PubChem (CID 91172269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).