4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C37H43FN4O10 — CID 135361375

About 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361375) has the molecular formula C37H43FN4O10 and a molecular weight of 722.77 g/mol. Its IUPAC name is 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361375
• Molecular Formula: C37H43FN4O10
• Molecular Weight: 722.77 g/mol
• Exact Mass: 722.30
• IUPAC Name: 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(O)CC(=O)O)c(OC)n4)c3F)c2C)ccc1CNCC(O)CC(=O)O
• InChI: InChI=1S/C37H43FN4O10/c1-22-25(20-51-31-12-10-23(36(41-31)49-2)16-39-18-27(43)14-33(45)46)6-4-8-29(22)30-9-5-7-26(35(30)38)21-52-32-13-11-24(37(42-32)50-3)17-40-19-28(44)15-34(47)48/h4-13,27-28,39-40,43-44H,14-21H2,1-3H3,(H,45,46)(H,47,48)
• InChIKey: RDECGJWQIHRGIP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 201.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.77
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The IUPAC name of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 135361375) is 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(O)CC(=O)O)c(OC)n4)c3F)c2C)ccc1CNCC(O)CC(=O)O.

What is the InChIKey of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

The InChIKey is RDECGJWQIHRGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN4O10/c1-22-25(20-51-31-12-10-23(36(41-31)49-2)16-39-18-27(43)14-33(45)46)6-4-8-29(22)30-9-5-7-26(35(30)38)21-52-32-13-11-24(37(42-32)50-3)17-40-19-28(44)15-34(47)48/h4-13,27-28,39-40,43-44H,14-21H2,1-3H3,(H,45,46)(H,47,48).

What are the key properties of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?

4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 722.77 g/mol, XLogP of 3.62, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-fluorophenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).