[(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

C30H34BrN3O6 — CID 23808115

About [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate

[(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23808115) has the molecular formula C30H34BrN3O6 and a molecular weight of 612.52 g/mol. Its IUPAC name is [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23808115
• Molecular Formula: C30H34BrN3O6
• Molecular Weight: 612.52 g/mol
• Exact Mass: 611.16
• IUPAC Name: [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
• SMILES: CCO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccccc1OCCO
• InChI: InChI=1S/C30H34BrN3O6/c1-2-38-27(13-7-8-14-28(36)34-25-11-5-4-10-24(25)32)29(23-9-3-6-12-26(23)39-20-19-35)40-30(37)33-22-17-15-21(31)16-18-22/h3-6,8-12,14-18,27,29,35H,2,7,13,19-20,32H2,1H3,(H,33,37)(H,34,36)/b14-8+/t27-,29-/m0/s1
• InChIKey: PHRXBBPSIJYBAT-KVQQOXCQSA-N
• XLogP: 6.07
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	6.07
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,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate (CID 23808115) is [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is CCO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(Br)cc1)c1ccccc1OCCO.

What is the InChIKey of [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?

The InChIKey is PHRXBBPSIJYBAT-KVQQOXCQSA-N. The full InChI is InChI=1S/C30H34BrN3O6/c1-2-38-27(13-7-8-14-28(36)34-25-11-5-4-10-24(25)32)29(23-9-3-6-12-26(23)39-20-19-35)40-30(37)33-22-17-15-21(31)16-18-22/h3-6,8-12,14-18,27,29,35H,2,7,13,19-20,32H2,1H3,(H,33,37)(H,34,36)/b14-8+/t27-,29-/m0/s1.

What are the key properties of [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate?

[(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 612.52 g/mol, XLogP of 6.07, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23808115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).