[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

C28H30FN3O4S — CID 23864884

About [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23864884) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23864884
• Molecular Formula: C28H30FN3O4S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.19
• IUPAC Name: [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CSc1ccc(NC(=O)O[C@@H](c2ccc(O)c(F)c2)[C@@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C28H30FN3O4S/c1-18(7-3-6-10-26(34)32-24-9-5-4-8-23(24)30)27(19-11-16-25(33)22(29)17-19)36-28(35)31-20-12-14-21(37-2)15-13-20/h4-6,8-18,27,33H,3,7,30H2,1-2H3,(H,31,35)(H,32,34)/b10-6+/t18-,27+/m0/s1
• InChIKey: TZSGZVRAWDYYMF-LGXWJSCPSA-N
• XLogP: 6.74
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23864884) is [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

What is the SMILES notation for [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The canonical SMILES for [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@@H](c2ccc(O)c(F)c2)[C@@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1.

What is the InChIKey of [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The InChIKey is TZSGZVRAWDYYMF-LGXWJSCPSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-18(7-3-6-10-26(34)32-24-9-5-4-8-23(24)30)27(19-11-16-25(33)22(29)17-19)36-28(35)31-20-12-14-21(37-2)15-13-20/h4-6,8-18,27,33H,3,7,30H2,1-2H3,(H,31,35)(H,32,34)/b10-6+/t18-,27+/m0/s1.

What are the key properties of [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 523.63 g/mol, XLogP of 6.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23864884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).