2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid

C25H26F2N6O6 — CID 135819789

About 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid

2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid (PubChem CID 135819789) has the molecular formula C25H26F2N6O6 and a molecular weight of 544.52 g/mol. Its IUPAC name is 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid
• PubChem CID: 135819789
• Molecular Formula: C25H26F2N6O6
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.19
• IUPAC Name: 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N(C)C)c3)c(F)c(N(C)CC(=O)NCC(=O)O)c2F)c1
• InChI: InChI=1S/C25H26F2N6O6/c1-32(2)14-5-4-6-15(10-14)38-24-20(26)22(33(3)12-18(35)30-11-19(36)37)21(27)25(31-24)39-17-9-13(23(28)29)7-8-16(17)34/h4-10,34H,11-12H2,1-3H3,(H3,28,29)(H,30,35)(H,36,37)
• InChIKey: KFPXTHWDNZQALC-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 174.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid (CID 135819789) is 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(N(C)C)c3)c(F)c(N(C)CC(=O)NCC(=O)O)c2F)c1.

What is the InChIKey of 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid?

The InChIKey is KFPXTHWDNZQALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O6/c1-32(2)14-5-4-6-15(10-14)38-24-20(26)22(33(3)12-18(35)30-11-19(36)37)21(27)25(31-24)39-17-9-13(23(28)29)7-8-16(17)34/h4-10,34H,11-12H2,1-3H3,(H3,28,29)(H,30,35)(H,36,37).

What are the key properties of 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid?

2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid has a molecular weight of 544.52 g/mol, XLogP of 2.64, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]-3,5-difluoro-4-pyridinyl]-methylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 135819789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).