2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide

C32H34BrN3O3 — CID 159234231

About 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide

2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide (PubChem CID 159234231) has the molecular formula C32H34BrN3O3 and a molecular weight of 588.55 g/mol. Its IUPAC name is 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide
• PubChem CID: 159234231
• Molecular Formula: C32H34BrN3O3
• Molecular Weight: 588.55 g/mol
• Exact Mass: 587.18
• IUPAC Name: 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide
• SMILES: Nc1ccccc1CC(=O)/C=C/c1ccc(C(CCCN2C[C@@H]3C[C@H]2CO3)C(=O)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C32H34BrN3O3/c33-25-12-14-26(15-13-25)35-32(38)30(5-3-17-36-20-29-19-27(36)21-39-29)23-10-7-22(8-11-23)9-16-28(37)18-24-4-1-2-6-31(24)34/h1-2,4,6-16,27,29-30H,3,5,17-21,34H2,(H,35,38)/b16-9+/t27-,29-,30?/m0/s1
• InChIKey: KTGSELOEWTZTJM-ZTCRLZGMSA-N
• XLogP: 5.83
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide?

The IUPAC name of 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide (CID 159234231) is 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide.

What is the SMILES notation for 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide?

The canonical SMILES for 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide is Nc1ccccc1CC(=O)/C=C/c1ccc(C(CCCN2C[C@@H]3C[C@H]2CO3)C(=O)Nc2ccc(Br)cc2)cc1.

What is the InChIKey of 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide?

The InChIKey is KTGSELOEWTZTJM-ZTCRLZGMSA-N. The full InChI is InChI=1S/C32H34BrN3O3/c33-25-12-14-26(15-13-25)35-32(38)30(5-3-17-36-20-29-19-27(36)21-39-29)23-10-7-22(8-11-23)9-16-28(37)18-24-4-1-2-6-31(24)34/h1-2,4,6-16,27,29-30H,3,5,17-21,34H2,(H,35,38)/b16-9+/t27-,29-,30?/m0/s1.

What are the key properties of 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide?

2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide has a molecular weight of 588.55 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-4-(2-aminophenyl)-3-oxobut-1-enyl]phenyl]-N-(4-bromophenyl)-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pentanamide is sourced from PubChem (CID 159234231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).