[1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

C32H34F3N3O6S — CID 67446118

About [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 67446118) has the molecular formula C32H34F3N3O6S and a molecular weight of 645.70 g/mol. Its IUPAC name is [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 67446118
• Molecular Formula: C32H34F3N3O6S
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.21
• IUPAC Name: [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)c1ccc(OC(OC(=O)C(F)(F)F)(C(=O)NCc2ccccc2SC2CC2)c2ccc(OC(C)C)c(OCC)c2)cc1
• InChI: InChI=1S/C32H34F3N3O6S/c1-4-41-26-17-22(11-16-25(26)42-19(2)3)31(44-30(40)32(33,34)35,43-23-12-9-20(10-13-23)28(36)37)29(39)38-18-21-7-5-6-8-27(21)45-24-14-15-24/h5-13,16-17,19,24H,4,14-15,18H2,1-3H3,(H3,36,37)(H,38,39)
• InChIKey: FFFFTPKVAUBCSW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 132.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 67446118) is [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc(OC(OC(=O)C(F)(F)F)(C(=O)NCc2ccccc2SC2CC2)c2ccc(OC(C)C)c(OCC)c2)cc1.

What is the InChIKey of [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is FFFFTPKVAUBCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O6S/c1-4-41-26-17-22(11-16-25(26)42-19(2)3)31(44-30(40)32(33,34)35,43-23-12-9-20(10-13-23)28(36)37)29(39)38-18-21-7-5-6-8-27(21)45-24-14-15-24/h5-13,16-17,19,24H,4,14-15,18H2,1-3H3,(H3,36,37)(H,38,39).

What are the key properties of [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 645.70 g/mol, XLogP of 6.06, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-carbamimidoylphenoxy)-2-[(2-cyclopropylsulfanylphenyl)methylamino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67446118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).