1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate

C22H19F3N4O7 — CID 57088981

About 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate

1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate (PubChem CID 57088981) has the molecular formula C22H19F3N4O7 and a molecular weight of 508.41 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate.

Molecular Properties

• Compound Name: 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate
• PubChem CID: 57088981
• Molecular Formula: C22H19F3N4O7
• Molecular Weight: 508.41 g/mol
• Exact Mass: 508.12
• IUPAC Name: 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate
• SMILES: [H]/N=C(\N)c1ccc(C(=O)Nc2cccc(C(=O)NC(CC(=O)OC(=O)C(F)(F)F)C(=O)OC)c2)cc1
• InChI: InChI=1S/C22H19F3N4O7/c1-35-20(33)15(10-16(30)36-21(34)22(23,24)25)29-19(32)13-3-2-4-14(9-13)28-18(31)12-7-5-11(6-8-12)17(26)27/h2-9,15H,10H2,1H3,(H3,26,27)(H,28,31)(H,29,32)
• InChIKey: IJPNFXBEENLQRT-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 177.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.41
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate?

The IUPAC name of 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate (CID 57088981) is 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate.

What is the SMILES notation for 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate?

The canonical SMILES for 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate is [H]/N=C(\N)c1ccc(C(=O)Nc2cccc(C(=O)NC(CC(=O)OC(=O)C(F)(F)F)C(=O)OC)c2)cc1.

What is the InChIKey of 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate?

The InChIKey is IJPNFXBEENLQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O7/c1-35-20(33)15(10-16(30)36-21(34)22(23,24)25)29-19(32)13-3-2-4-14(9-13)28-18(31)12-7-5-11(6-8-12)17(26)27/h2-9,15H,10H2,1H3,(H3,26,27)(H,28,31)(H,29,32).

What are the key properties of 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate?

1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate has a molecular weight of 508.41 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate is sourced from PubChem (CID 57088981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).