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

C28H30BrN3O4S — CID 23976530

IUPAC[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@H](c2cc(Br)ccc2O)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C28H30BrN3O4S/c1-18(7-3-6-10-26(34)32-24-9-5-4-8-23(24)30)27(22-17-19(29)11-16-25(22)33)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+/m1/s1
InChIKeyGLDLHHJQBCGOIM-LGPQPFAUSA-N
MW584.54 g/mol
LogP7.36
Rot. Bonds10

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

[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23976530) has the molecular formula C28H30BrN3O4S and a molecular weight of 584.54 g/mol. Its IUPAC name is [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
PubChem CID23976530
Molecular FormulaC28H30BrN3O4S
Molecular Weight584.54 g/mol
Exact Mass583.11
IUPAC Name[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
SMILESCSc1ccc(NC(=O)O[C@H](c2cc(Br)ccc2O)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C28H30BrN3O4S/c1-18(7-3-6-10-26(34)32-24-9-5-4-8-23(24)30)27(22-17-19(29)11-16-25(22)33)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+/m1/s1
InChIKeyGLDLHHJQBCGOIM-LGPQPFAUSA-N
XLogP7.36
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.54
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E,1R,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23778830
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
(E,6R,7R)-7-(5-bromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
CID 23778836
[(E,1R,2S)-7-(2-aminoanilino)-1-(3-fluoro-4-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23864884
[(E,1R)-5-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976552
[(E,1R,2R)-7-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836534
[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23976519
[(E,1R,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-7-oxo-2-phenoxyhept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892486
[(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976498
[(E,1S,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23920539
[(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23807844
[(E,1R,2R)-7-(hydroxyamino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836558

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23976530) is [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@H](c2cc(Br)ccc2O)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is GLDLHHJQBCGOIM-LGPQPFAUSA-N. The full InChI is InChI=1S/C28H30BrN3O4S/c1-18(7-3-6-10-26(34)32-24-9-5-4-8-23(24)30)27(22-17-19(29)11-16-25(22)33)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+/m1/s1.
What are the key properties of [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?
[(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 584.54 g/mol, XLogP of 7.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2R)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23976530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).