4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid

C46H58N4O8 — CID 167159875

About 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid

4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid (PubChem CID 167159875) has the molecular formula C46H58N4O8 and a molecular weight of 794.99 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
• PubChem CID: 167159875
• Molecular Formula: C46H58N4O8
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.43
• IUPAC Name: 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid
• SMILES: CCOC(=O)CCCNCc1cc(C2CC2)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCCCC(=O)O)cc4C4CC4)c3C)c2C)nc1OC
• InChI: InChI=1S/C46H58N4O8/c1-6-56-42(53)16-10-22-48-26-36-24-40(32-19-20-32)46(50-44(36)55-5)58-28-34-12-8-14-38(30(34)3)37-13-7-11-33(29(37)2)27-57-45-39(31-17-18-31)23-35(43(49-45)54-4)25-47-21-9-15-41(51)52/h7-8,11-14,23-24,31-32,47-48H,6,9-10,15-22,25-28H2,1-5H3,(H,51,52)
• InChIKey: MCMBKIOPYZFKAI-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 150.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?

The IUPAC name of 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid (CID 167159875) is 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid.

What is the SMILES notation for 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?

The canonical SMILES for 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid is CCOC(=O)CCCNCc1cc(C2CC2)c(OCc2cccc(-c3cccc(COc4nc(OC)c(CNCCCC(=O)O)cc4C4CC4)c3C)c2C)nc1OC.

What is the InChIKey of 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?

The InChIKey is MCMBKIOPYZFKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O8/c1-6-56-42(53)16-10-22-48-26-36-24-40(32-19-20-32)46(50-44(36)55-5)58-28-34-12-8-14-38(30(34)3)37-13-7-11-33(29(37)2)27-57-45-39(31-17-18-31)23-35(43(49-45)54-4)25-47-21-9-15-41(51)52/h7-8,11-14,23-24,31-32,47-48H,6,9-10,15-22,25-28H2,1-5H3,(H,51,52).

What are the key properties of 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid?

4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid has a molecular weight of 794.99 g/mol, XLogP of 8.08, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-cyclopropyl-6-[[3-[3-[[3-cyclopropyl-5-[[(4-ethoxy-4-oxobutyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]butanoic acid is sourced from PubChem (CID 167159875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).