ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid

C29H28F3N3O8 — CID 71654374

About ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid

ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid (PubChem CID 71654374) has the molecular formula C29H28F3N3O8 and a molecular weight of 603.55 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 71654374
• Molecular Formula: C29H28F3N3O8
• Molecular Weight: 603.55 g/mol
• Exact Mass: 603.18
• IUPAC Name: ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC[C@@H]2COc3cc(N(Cc4ccccc4)C(=O)C(=O)OCC)ccc3O2)cc1
• InChI: InChI=1S/C27H27N3O6.C2HF3O2/c1-2-33-27(32)26(31)30(15-18-6-4-3-5-7-18)20-10-13-23-24(14-20)35-17-22(36-23)16-34-21-11-8-19(9-12-21)25(28)29;3-2(4,5)1(6)7/h3-14,22H,2,15-17H2,1H3,(H3,28,29);(H,6,7)/t22-;/m1./s1
• InChIKey: GMMJRDKTZREEJG-VZYDHVRKSA-N
• XLogP: 3.92
• TPSA: 161.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid (CID 71654374) is ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(OC[C@@H]2COc3cc(N(Cc4ccccc4)C(=O)C(=O)OCC)ccc3O2)cc1.

What is the InChIKey of ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid?

The InChIKey is GMMJRDKTZREEJG-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H27N3O6.C2HF3O2/c1-2-33-27(32)26(31)30(15-18-6-4-3-5-7-18)20-10-13-23-24(14-20)35-17-22(36-23)16-34-21-11-8-19(9-12-21)25(28)29;3-2(4,5)1(6)7/h3-14,22H,2,15-17H2,1H3,(H3,28,29);(H,6,7)/t22-;/m1./s1.

What are the key properties of ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid?

ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 603.55 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71654374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).