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

C46H50N8O10 — CID 135361658

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

4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 135361658) has the molecular formula C46H50N8O10 and a molecular weight of 874.95 g/mol. Its IUPAC name is 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• PubChem CID: 135361658
• Molecular Formula: C46H50N8O10
• Molecular Weight: 874.95 g/mol
• Exact Mass: 874.36
• IUPAC Name: 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
• SMILES: Cc1c(COc2ccc(CNCC(O)CC(=O)O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(CNCC(O)CC(=O)O)c(OCc3cncnc3)n2)c1C
• InChI: InChI=1S/C46H50N8O10/c1-29-35(25-61-41-11-9-33(19-47-21-37(55)13-43(57)58)45(53-41)63-23-31-15-49-27-50-16-31)5-3-7-39(29)40-8-4-6-36(30(40)2)26-62-42-12-10-34(20-48-22-38(56)14-44(59)60)46(54-42)64-24-32-17-51-28-52-18-32/h3-12,15-18,27-28,37-38,47-48,55-56H,13-14,19-26H2,1-2H3,(H,57,58)(H,59,60)
• InChIKey: CTXNISDLRCDBRK-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 253.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.95
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 135361658) is 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is Cc1c(COc2ccc(CNCC(O)CC(=O)O)c(OCc3cncnc3)n2)cccc1-c1cccc(COc2ccc(CNCC(O)CC(=O)O)c(OCc3cncnc3)n2)c1C.

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

The InChIKey is CTXNISDLRCDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N8O10/c1-29-35(25-61-41-11-9-33(19-47-21-37(55)13-43(57)58)45(53-41)63-23-31-15-49-27-50-16-31)5-3-7-39(29)40-8-4-6-36(30(40)2)26-62-42-12-10-34(20-48-22-38(56)14-44(59)60)46(54-42)64-24-32-17-51-28-52-18-32/h3-12,15-18,27-28,37-38,47-48,55-56H,13-14,19-26H2,1-2H3,(H,57,58)(H,59,60).

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

4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 874.95 g/mol, XLogP of 4.51, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-6-(pyrimidin-5-ylmethoxy)-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(pyrimidin-5-ylmethoxy)-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 135361658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).