2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid

C31H36F2N6O5 — CID 135845364

About 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid (PubChem CID 135845364) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid
• PubChem CID: 135845364
• Molecular Formula: C31H36F2N6O5
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.27
• IUPAC Name: 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(CCC)C(CC(C)C)C(=O)O)c2F)c1
• InChI: InChI=1S/C31H36F2N6O5/c1-5-12-39(21(31(41)42)14-17(2)3)26-24(32)29(43-20-8-6-7-19(15-20)28-36-11-13-38(28)4)37-30(25(26)33)44-23-16-18(27(34)35)9-10-22(23)40/h6-10,15-17,21,40H,5,11-14H2,1-4H3,(H3,34,35)(H,41,42)
• InChIKey: SFJWJDRVSACUJW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 157.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
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-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid (CID 135845364) is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(CCC)C(CC(C)C)C(=O)O)c2F)c1.

What is the InChIKey of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid?

The InChIKey is SFJWJDRVSACUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O5/c1-5-12-39(21(31(41)42)14-17(2)3)26-24(32)29(43-20-8-6-7-19(15-20)28-36-11-13-38(28)4)37-30(25(26)33)44-23-16-18(27(34)35)9-10-22(23)40/h6-10,15-17,21,40H,5,11-14H2,1-4H3,(H3,34,35)(H,41,42).

What are the key properties of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid?

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid has a molecular weight of 610.66 g/mol, XLogP of 5.34, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid is sourced from PubChem (CID 135845364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).