[(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

C26H23Br2N3O6 — CID 23778770

About [(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

[(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 (PubChem CID 23778770) has the molecular formula C26H23Br2N3O6 and a molecular weight of 633.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 23778770
• Molecular Formula: C26H23Br2N3O6
• Molecular Weight: 633.29 g/mol
• Exact Mass: 631.00
• IUPAC Name: [(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
• SMILES: C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C26H23Br2N3O6/c1-14(6-9-23(32)31-20-5-3-2-4-19(20)29)25(17-10-15(27)11-18(28)24(17)33)37-26(34)30-16-7-8-21-22(12-16)36-13-35-21/h2-12,14,25,33H,13,29H2,1H3,(H,30,34)(H,31,32)/b9-6+/t14-,25+/m0/s1
• InChIKey: JQBGNYCCFCVHMP-RUYTWCCZSA-N
• XLogP: 6.35
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.29
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1cc(Br)cc(Br)c1O.

What is the InChIKey of [(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?

The InChIKey is JQBGNYCCFCVHMP-RUYTWCCZSA-N. The full InChI is InChI=1S/C26H23Br2N3O6/c1-14(6-9-23(32)31-20-5-3-2-4-19(20)29)25(17-10-15(27)11-18(28)24(17)33)37-26(34)30-16-7-8-21-22(12-16)36-13-35-21/h2-12,14,25,33H,13,29H2,1H3,(H,30,34)(H,31,32)/b9-6+/t14-,25+/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 633.29 g/mol, XLogP of 6.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 23778770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).