[1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

C29H26F3N5O7 — CID 68652655

About [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate

[1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 68652655) has the molecular formula C29H26F3N5O7 and a molecular weight of 613.55 g/mol. Its IUPAC name is [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 68652655
• Molecular Formula: C29H26F3N5O7
• Molecular Weight: 613.55 g/mol
• Exact Mass: 613.18
• IUPAC Name: [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: [H]/N=C(\N)c1ccc(NC(OC(=O)C(F)(F)F)(C(=O)NN2C(=O)c3ccccc3C2=O)c2ccc(OC(C)C)c(OC)c2)cc1
• InChI: InChI=1S/C29H26F3N5O7/c1-15(2)43-21-13-10-17(14-22(21)42-3)28(44-27(41)29(30,31)32,35-18-11-8-16(9-12-18)23(33)34)26(40)36-37-24(38)19-6-4-5-7-20(19)25(37)39/h4-15,35H,1-3H3,(H3,33,34)(H,36,40)
• InChIKey: WUKZOLAOSPHHKG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 173.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 68652655) is [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc(NC(OC(=O)C(F)(F)F)(C(=O)NN2C(=O)c3ccccc3C2=O)c2ccc(OC(C)C)c(OC)c2)cc1.

What is the InChIKey of [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is WUKZOLAOSPHHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O7/c1-15(2)43-21-13-10-17(14-22(21)42-3)28(44-27(41)29(30,31)32,35-18-11-8-16(9-12-18)23(33)34)26(40)36-37-24(38)19-6-4-5-7-20(19)25(37)39/h4-15,35H,1-3H3,(H3,33,34)(H,36,40).

What are the key properties of [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate?

[1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 613.55 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-carbamimidoylanilino)-2-[(1,3-dioxoisoindol-2-yl)amino]-1-(3-methoxy-4-propan-2-yloxyphenyl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68652655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).