[(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

C27H28BrN3O5 — CID 23779131

About [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

[(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23779131) has the molecular formula C27H28BrN3O5 and a molecular weight of 554.44 g/mol. Its IUPAC name is [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23779131
• Molecular Formula: C27H28BrN3O5
• Molecular Weight: 554.44 g/mol
• Exact Mass: 553.12
• IUPAC Name: [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• SMILES: C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1
• InChI: InChI=1S/C27H28BrN3O5/c1-18(9-14-25(33)31-24-8-3-2-7-23(24)29)26(19-5-4-6-22(17-19)35-16-15-32)36-27(34)30-21-12-10-20(28)11-13-21/h2-14,17-18,26,32H,15-16,29H2,1H3,(H,30,34)(H,31,33)/b14-9+/t18-,26-/m0/s1
• InChIKey: STNXBPGRVDTBJB-NIRBSDPLSA-N
• XLogP: 5.52
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	5.52
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,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (CID 23779131) is [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is C[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1cccc(OCCO)c1.

What is the InChIKey of [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The InChIKey is STNXBPGRVDTBJB-NIRBSDPLSA-N. The full InChI is InChI=1S/C27H28BrN3O5/c1-18(9-14-25(33)31-24-8-3-2-7-23(24)29)26(19-5-4-6-22(17-19)35-16-15-32)36-27(34)30-21-12-10-20(28)11-13-21/h2-14,17-18,26,32H,15-16,29H2,1H3,(H,30,34)(H,31,33)/b14-9+/t18-,26-/m0/s1.

What are the key properties of [(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

[(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 554.44 g/mol, XLogP of 5.52, 10 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-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23779131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).