[(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

C26H24IN3O5 — CID 23807902

IUPAC[(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESC[C@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C26H24IN3O5/c1-16(11-14-23(32)29-21-10-6-5-9-20(21)28)24(19-15-18(27)12-13-22(19)31)35-26(34)30-25(33)17-7-3-2-4-8-17/h2-16,24,31H,28H2,1H3,(H,29,32)(H,30,33,34)/b14-11+/t16-,24-/m1/s1
InChIKeyPULBHRJUWJZHQF-PHUBOHLVSA-N
MW585.40 g/mol
LogP5.02
Rot. Bonds7

About [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate

[(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (PubChem CID 23807902) has the molecular formula C26H24IN3O5 and a molecular weight of 585.40 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
PubChem CID23807902
Molecular FormulaC26H24IN3O5
Molecular Weight585.40 g/mol
Exact Mass585.08
IUPAC Name[(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate
SMILESC[C@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O
InChIInChI=1S/C26H24IN3O5/c1-16(11-14-23(32)29-21-10-6-5-9-20(21)28)24(19-15-18(27)12-13-22(19)31)35-26(34)30-25(33)17-7-3-2-4-8-17/h2-16,24,31H,28H2,1H3,(H,29,32)(H,30,33,34)/b14-11+/t16-,24-/m1/s1
InChIKeyPULBHRJUWJZHQF-PHUBOHLVSA-N
XLogP5.02
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.40
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate (CID 23807902) is [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is C[C@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)NC(=O)c1ccccc1)c1cc(I)ccc1O.
What is the InChIKey of [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
The InChIKey is PULBHRJUWJZHQF-PHUBOHLVSA-N. The full InChI is InChI=1S/C26H24IN3O5/c1-16(11-14-23(32)29-21-10-6-5-9-20(21)28)24(19-15-18(27)12-13-22(19)31)35-26(34)30-25(33)17-7-3-2-4-8-17/h2-16,24,31H,28H2,1H3,(H,29,32)(H,30,33,34)/b14-11+/t16-,24-/m1/s1.
What are the key properties of [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate?
[(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate has a molecular weight of 585.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-5-(2-aminoanilino)-1-(2-hydroxy-5-iodophenyl)-2-methyl-5-oxopent-3-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23807902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).