6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C36H38N2O9 — CID 74105587

About 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 74105587) has the molecular formula C36H38N2O9 and a molecular weight of 642.71 g/mol. Its IUPAC name is 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 74105587
• Molecular Formula: C36H38N2O9
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.26
• IUPAC Name: 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4)cc3)c2)cc1
• InChI: InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43)
• InChIKey: FIMQVXNJBFDOAA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 184.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
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 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 74105587) is 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(C(C)(C)c4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4)cc3)c2)cc1.

What is the InChIKey of 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FIMQVXNJBFDOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O9/c1-36(2,25-10-16-28(17-11-25)46-35-31(41)29(39)30(40)32(47-35)34(42)43)24-8-14-27(15-9-24)45-20-22-5-3-4-21(18-22)19-44-26-12-6-23(7-13-26)33(37)38/h3-18,29-32,35,39-41H,19-20H2,1-2H3,(H3,37,38)(H,42,43).

What are the key properties of 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 642.71 g/mol, XLogP of 3.73, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[4-[[3-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 74105587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).