N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid

C27H34F3N3O6 — CID 161485566

About N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid

N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 161485566) has the molecular formula C27H34F3N3O6 and a molecular weight of 553.58 g/mol. Its IUPAC name is N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 161485566
• Molecular Formula: C27H34F3N3O6
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CCC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)CC(C)C)cc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H33N3O4.C2HF3O2/c1-17(2)14-24(30)28-25(26)27-20(15-18-8-6-5-7-9-18)21(29)12-10-19-11-13-22(31-3)23(16-19)32-4;3-2(4,5)1(6)7/h5-9,11,13,16-17,20H,10,12,14-15H2,1-4H3,(H3,26,27,28,30);(H,6,7)/t20-;/m1./s1
• InChIKey: KTPBXBYWKDKVQW-VEIFNGETSA-N
• XLogP: 3.93
• TPSA: 140.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid (CID 161485566) is N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid is COc1ccc(CCC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)CC(C)C)cc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is KTPBXBYWKDKVQW-VEIFNGETSA-N. The full InChI is InChI=1S/C25H33N3O4.C2HF3O2/c1-17(2)14-24(30)28-25(26)27-20(15-18-8-6-5-7-9-18)21(29)12-10-19-11-13-22(31-3)23(16-19)32-4;3-2(4,5)1(6)7/h5-9,11,13,16-17,20H,10,12,14-15H2,1-4H3,(H3,26,27,28,30);(H,6,7)/t20-;/m1./s1.

What are the key properties of N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid?

N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.58 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[N'-[(2R)-5-(3,4-dimethoxyphenyl)-3-oxo-1-phenylpentan-2-yl]carbamimidoyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161485566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).