[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium

C27H36F3N6O4+ — CID 54351951

About [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium

[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium (PubChem CID 54351951) has the molecular formula C27H36F3N6O4+ and a molecular weight of 565.62 g/mol. Its IUPAC name is [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium.

Molecular Properties

• Compound Name: [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium
• PubChem CID: 54351951
• Molecular Formula: C27H36F3N6O4+
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.27
• IUPAC Name: [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium
• SMILES: CC[N+](CC)(C(N)=O)c1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(OC(F)(F)F)ccc3N)C2)ccc1C
• InChI: InChI=1S/C27H35F3N6O4/c1-4-36(5-2,26(32)39)23-12-18(7-6-17(23)3)15-35-11-10-19(16-35)34-24(37)14-33-25(38)21-13-20(8-9-22(21)31)40-27(28,29)30/h6-9,12-13,19H,4-5,10-11,14-16H2,1-3H3,(H5-,31,32,33,34,37,38,39)/p+1/t19-/m1/s1
• InChIKey: IAHWDIZNDDBFAB-LJQANCHMSA-O
• XLogP: 3.02
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium?

The IUPAC name of [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium (CID 54351951) is [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium.

What is the SMILES notation for [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium?

The canonical SMILES for [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium is CC[N+](CC)(C(N)=O)c1cc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(OC(F)(F)F)ccc3N)C2)ccc1C.

What is the InChIKey of [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium?

The InChIKey is IAHWDIZNDDBFAB-LJQANCHMSA-O. The full InChI is InChI=1S/C27H35F3N6O4/c1-4-36(5-2,26(32)39)23-12-18(7-6-17(23)3)15-35-11-10-19(16-35)34-24(37)14-33-25(38)21-13-20(8-9-22(21)31)40-27(28,29)30/h6-9,12-13,19H,4-5,10-11,14-16H2,1-3H3,(H5-,31,32,33,34,37,38,39)/p+1/t19-/m1/s1.

What are the key properties of [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium?

[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium has a molecular weight of 565.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethoxy)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-methylphenyl]-carbamoyl-diethylazanium is sourced from PubChem (CID 54351951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).