N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

C26H28BrCl2N3O2 — CID 68755589

About N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 68755589) has the molecular formula C26H28BrCl2N3O2 and a molecular weight of 565.34 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 68755589
• Molecular Formula: C26H28BrCl2N3O2
• Molecular Weight: 565.34 g/mol
• Exact Mass: 563.07
• IUPAC Name: N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C26H28BrCl2N3O2/c27-18-3-1-16(2-4-18)13-22(24(30)33)32(23-15-31-11-7-17(23)8-12-31)25(34)26(9-10-26)20-6-5-19(28)14-21(20)29/h1-6,14,17,22-23H,7-13,15H2,(H2,30,33)/t22-,23+/m0/s1
• InChIKey: FIRMLUDEBCANHB-XZOQPEGZSA-N
• XLogP: 4.81
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.34
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 68755589) is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(Cl)cc2Cl)CC1)[C@@H]1CN2CCC1CC2.

What is the InChIKey of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is FIRMLUDEBCANHB-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H28BrCl2N3O2/c27-18-3-1-16(2-4-18)13-22(24(30)33)32(23-15-31-11-7-17(23)8-12-31)25(34)26(9-10-26)20-6-5-19(28)14-21(20)29/h1-6,14,17,22-23H,7-13,15H2,(H2,30,33)/t22-,23+/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 565.34 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 68755589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).