3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate

C₃₆H₄₅FN₂O₆ — CID 155783130

About 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate

3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate (PubChem CID 155783130) has the molecular formula C₃₆H₄₅FN₂O₆ and a molecular weight of 620.76 g/mol. Its IUPAC name is 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate
• PubChem CID: 155783130
• Molecular Formula: C₃₆H₄₅FN₂O₆
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.33
• IUPAC Name: 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate
• SMILES: CC(C)CCOC(=O)C(C)(C)c1ccc(Oc2cc(NC(=O)N3CCC(O)(CC(C)C)C3)cc(Oc3ccc(F)cc3)c2)cc1
• InChI: InChI=1S/C36H45FN2O6/c1-24(2)15-18-43-33(40)35(5,6)26-7-11-29(12-8-26)44-31-19-28(20-32(21-31)45-30-13-9-27(37)10-14-30)38-34(41)39-17-16-36(42,23-39)22-25(3)4/h7-14,19-21,24-25,42H,15-18,22-23H2,1-6H3,(H,38,41)
• InChIKey: QIVGUYBXMVMUBG-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate?

The IUPAC name of 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate (CID 155783130) is 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate.

What is the SMILES notation for 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate?

The canonical SMILES for 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate is CC(C)CCOC(=O)C(C)(C)c1ccc(Oc2cc(NC(=O)N3CCC(O)(CC(C)C)C3)cc(Oc3ccc(F)cc3)c2)cc1.

What is the InChIKey of 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate?

The InChIKey is QIVGUYBXMVMUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN2O6/c1-24(2)15-18-43-33(40)35(5,6)26-7-11-29(12-8-26)44-31-19-28(20-32(21-31)45-30-13-9-27(37)10-14-30)38-34(41)39-17-16-36(42,23-39)22-25(3)4/h7-14,19-21,24-25,42H,15-18,22-23H2,1-6H3,(H,38,41).

What are the key properties of 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate?

3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate has a molecular weight of 620.76 g/mol, XLogP of 8.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl 2-[4-[3-(4-fluorophenoxy)-5-[[3-hydroxy-3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]phenoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 155783130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155783130 — identifiers, structure, computed properties (public domain)

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