[4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

C32H40F3N4O3P — CID 89463051

About [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

[4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (PubChem CID 89463051) has the molecular formula C32H40F3N4O3P and a molecular weight of 616.66 g/mol. Its IUPAC name is [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
• PubChem CID: 89463051
• Molecular Formula: C32H40F3N4O3P
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.28
• IUPAC Name: [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)N(C)CCC(C)(C)C(=O)NCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H40F3N4O3P/c1-31(2,21-23-39(3)30(36)37)28(40)38-22-13-14-24-43(25-15-7-4-8-16-25,26-17-9-5-10-18-26,27-19-11-6-12-20-27)42-29(41)32(33,34)35/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3,36,37)(H,38,40)
• InChIKey: FFJBTFWLQZGHEN-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 108.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (CID 89463051) is [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)N(C)CCC(C)(C)C(=O)NCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?

The InChIKey is FFJBTFWLQZGHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N4O3P/c1-31(2,21-23-39(3)30(36)37)28(40)38-22-13-14-24-43(25-15-7-4-8-16-25,26-17-9-5-10-18-26,27-19-11-6-12-20-27)42-29(41)32(33,34)35/h4-12,15-20H,13-14,21-24H2,1-3H3,(H3,36,37)(H,38,40).

What are the key properties of [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?

[4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate has a molecular weight of 616.66 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[carbamimidoyl(methyl)amino]-2,2-dimethylbutanoyl]amino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89463051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).