2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid

C26H31F3N6O4SSi — CID 72520185

About 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid

2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid (PubChem CID 72520185) has the molecular formula C26H31F3N6O4SSi and a molecular weight of 608.72 g/mol. Its IUPAC name is 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid
• PubChem CID: 72520185
• Molecular Formula: C26H31F3N6O4SSi
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.18
• IUPAC Name: 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid
• SMILES: CN(CC(=O)O)c1ccc(C(=O)Nc2cccc(-n3[nH]nnc3=S)c2)cc1C(=CC(F)(F)F)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H31F3N6O4SSi/c1-25(2,3)41(5,6)39-21(14-26(27,28)29)19-12-16(10-11-20(19)34(4)15-22(36)37)23(38)30-17-8-7-9-18(13-17)35-24(40)31-32-33-35/h7-14H,15H2,1-6H3,(H,30,38)(H,36,37)(H,31,33,40)
• InChIKey: QQUGTDAYDAIMEV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 125.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid?

The IUPAC name of 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid (CID 72520185) is 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid.

What is the SMILES notation for 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid?

The canonical SMILES for 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid is CN(CC(=O)O)c1ccc(C(=O)Nc2cccc(-n3[nH]nnc3=S)c2)cc1C(=CC(F)(F)F)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid?

The InChIKey is QQUGTDAYDAIMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O4SSi/c1-25(2,3)41(5,6)39-21(14-26(27,28)29)19-12-16(10-11-20(19)34(4)15-22(36)37)23(38)30-17-8-7-9-18(13-17)35-24(40)31-32-33-35/h7-14H,15H2,1-6H3,(H,30,38)(H,36,37)(H,31,33,40).

What are the key properties of 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid?

2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid has a molecular weight of 608.72 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid is sourced from PubChem (CID 72520185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).