(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C25H30F3N5O3 — CID 118138459

About (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138459) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 118138459
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• SMILES: N/C(=N/Cc1c(N2CCCCCC2)cccc1C(F)(F)F)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
• InChI: InChI=1S/C25H30F3N5O3/c26-25(27,28)19-6-5-7-21(33-12-3-1-2-4-13-33)18(19)15-31-24(30)32-22(34)17-10-8-16(9-11-17)14-20(29)23(35)36/h5-11,20H,1-4,12-15,29H2,(H,35,36)(H3,30,31,32,34)/t20-/m0/s1
• InChIKey: WTQIKRKLASMEET-FQEVSTJZSA-N
• XLogP: 3.28
• TPSA: 134.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138459) is (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is N/C(=N/Cc1c(N2CCCCCC2)cccc1C(F)(F)F)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.

What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is WTQIKRKLASMEET-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c26-25(27,28)19-6-5-7-21(33-12-3-1-2-4-13-33)18(19)15-31-24(30)32-22(34)17-10-8-16(9-11-17)14-20(29)23(35)36/h5-11,20H,1-4,12-15,29H2,(H,35,36)(H3,30,31,32,34)/t20-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 505.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[N'-[[2-(azepan-1-yl)-6-(trifluoromethyl)phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).