[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

C26H22Br2N4O4 — CID 23836414

IUPAC[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
SMILESC[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C26H22Br2N4O4/c1-15(6-11-23(33)32-22-5-3-2-4-21(22)30)25(19-12-17(27)13-20(28)24(19)34)36-26(35)31-18-9-7-16(14-29)8-10-18/h2-13,15,25,34H,30H2,1H3,(H,31,35)(H,32,33)/b11-6+/t15-,25-/m0/s1
InChIKeyGNAVOPJNENNKPL-YOGCPCMSSA-N
MW614.29 g/mol
LogP6.49
Rot. Bonds7

About [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23836414) has the molecular formula C26H22Br2N4O4 and a molecular weight of 614.29 g/mol. Its IUPAC name is [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
PubChem CID23836414
Molecular FormulaC26H22Br2N4O4
Molecular Weight614.29 g/mol
Exact Mass612.00
IUPAC Name[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
SMILESC[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C26H22Br2N4O4/c1-15(6-11-23(33)32-22-5-3-2-4-21(22)30)25(19-12-17(27)13-20(28)24(19)34)36-26(35)31-18-9-7-16(14-29)8-10-18/h2-13,15,25,34H,30H2,1H3,(H,31,35)(H,32,33)/b11-6+/t15-,25-/m0/s1
InChIKeyGNAVOPJNENNKPL-YOGCPCMSSA-N
XLogP6.49
TPSA137.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.29
LogP ≤ 56.49
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)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23836437
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23778768
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778770
[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948374
[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948934
[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23778753
(E,4S,5S)-5-(3,5-dibromo-2-hydroxyphenyl)-4-methyl-5-(phenylcarbamoyloxy)pent-2-enoic acid
CID 23892469
[(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,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976498
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-methylpent-2-enoic acid
CID 23976502
[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23920822
[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate
CID 23836449

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (CID 23836414) is [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cc(Br)cc(Br)c1O.
What is the InChIKey of [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The InChIKey is GNAVOPJNENNKPL-YOGCPCMSSA-N. The full InChI is InChI=1S/C26H22Br2N4O4/c1-15(6-11-23(33)32-22-5-3-2-4-21(22)30)25(19-12-17(27)13-20(28)24(19)34)36-26(35)31-18-9-7-16(14-29)8-10-18/h2-13,15,25,34H,30H2,1H3,(H,31,35)(H,32,33)/b11-6+/t15-,25-/m0/s1.
What are the key properties of [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 614.29 g/mol, XLogP of 6.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23836414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).