[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium

C23H27BrCl2N3O2+ — CID 87562011

About [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium

[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium (PubChem CID 87562011) has the molecular formula C23H27BrCl2N3O2+ and a molecular weight of 528.30 g/mol. Its IUPAC name is [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium.

Molecular Properties

• Compound Name: [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium
• PubChem CID: 87562011
• Molecular Formula: C23H27BrCl2N3O2+
• Molecular Weight: 528.30 g/mol
• Exact Mass: 526.07
• IUPAC Name: [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium
• SMILES: CNCC[N+](C)(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)[C@@H](Cc1ccc(Br)cc1)C(N)=O
• InChI: InChI=1S/C23H26BrCl2N3O2/c1-28-11-12-29(2,20(21(27)30)13-15-3-5-16(24)6-4-15)22(31)23(9-10-23)18-8-7-17(25)14-19(18)26/h3-8,14,20,28H,9-13H2,1-2H3,(H-,27,30)/p+1/t20-,29?/m0/s1
• InChIKey: JSUMBPVKHGCCNG-OORIHMLWSA-O
• XLogP: 4.08
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.30
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium?

The IUPAC name of [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium (CID 87562011) is [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium.

What is the SMILES notation for [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium?

The canonical SMILES for [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium is CNCC[N+](C)(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)[C@@H](Cc1ccc(Br)cc1)C(N)=O.

What is the InChIKey of [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium?

The InChIKey is JSUMBPVKHGCCNG-OORIHMLWSA-O. The full InChI is InChI=1S/C23H26BrCl2N3O2/c1-28-11-12-29(2,20(21(27)30)13-15-3-5-16(24)6-4-15)22(31)23(9-10-23)18-8-7-17(25)14-19(18)26/h3-8,14,20,28H,9-13H2,1-2H3,(H-,27,30)/p+1/t20-,29?/m0/s1.

What are the key properties of [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium?

[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium has a molecular weight of 528.30 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[2-(methylamino)ethyl]azanium is sourced from PubChem (CID 87562011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).