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

C29H32F2N6O5 — CID 135845382

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

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-methylpentanoic acid (PubChem CID 135845382) has the molecular formula C29H32F2N6O5 and a molecular weight of 582.61 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]-methylamino]-3-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]-methylamino]-3-methylpentanoic acid
• PubChem CID: 135845382
• Molecular Formula: C29H32F2N6O5
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-methylpentanoic acid
• SMILES: [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(C)C(C(=O)O)C(C)CC)c2F)c1
• InChI: InChI=1S/C29H32F2N6O5/c1-5-15(2)23(29(39)40)37(4)24-21(30)27(41-18-8-6-7-17(13-18)26-34-11-12-36(26)3)35-28(22(24)31)42-20-14-16(25(32)33)9-10-19(20)38/h6-10,13-15,23,38H,5,11-12H2,1-4H3,(H3,32,33)(H,39,40)
• InChIKey: OABZMUMRCMSDDQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 157.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	4.56
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]-methylamino]-3-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]-methylamino]-3-methylpentanoic acid (CID 135845382) is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-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]-methylamino]-3-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]-methylamino]-3-methylpentanoic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(C)C(C(=O)O)C(C)CC)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]-methylamino]-3-methylpentanoic acid?

The InChIKey is OABZMUMRCMSDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O5/c1-5-15(2)23(29(39)40)37(4)24-21(30)27(41-18-8-6-7-17(13-18)26-34-11-12-36(26)3)35-28(22(24)31)42-20-14-16(25(32)33)9-10-19(20)38/h6-10,13-15,23,38H,5,11-12H2,1-4H3,(H3,32,33)(H,39,40).

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]-methylamino]-3-methylpentanoic acid?

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-methylpentanoic acid has a molecular weight of 582.61 g/mol, XLogP of 4.56, 11 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]-methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 135845382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).