[3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

C37H43FN2O8 — CID 155731015

About [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate

[3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (PubChem CID 155731015) has the molecular formula C37H43FN2O8 and a molecular weight of 662.75 g/mol. Its IUPAC name is [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

Molecular Properties

• Compound Name: [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• PubChem CID: 155731015
• Molecular Formula: C37H43FN2O8
• Molecular Weight: 662.75 g/mol
• Exact Mass: 662.30
• IUPAC Name: [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
• SMILES: CC[C@@H](c1cccc(OC(=O)c2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1)[C@H](C)C(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C37H43FN2O8/c1-9-29(23(6)35(41)45-20-33-24(7)46-37(43)48-33)25-11-10-12-28(16-25)47-36(42)26-13-14-30(31-17-34(44-8)39-18-32(31)38)27(15-26)19-40(21(2)3)22(4)5/h10-18,21-23,29H,9,19-20H2,1-8H3/t23-,29+/m0/s1
• InChIKey: WVIFVWGAVPWEOP-MUAVYFROSA-N
• XLogP: 7.46
• TPSA: 121.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.75
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The IUPAC name of [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate (CID 155731015) is [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate.

What is the SMILES notation for [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The canonical SMILES for [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is CC[C@@H](c1cccc(OC(=O)c2ccc(-c3cc(OC)ncc3F)c(CN(C(C)C)C(C)C)c2)c1)[C@H](C)C(=O)OCc1oc(=O)oc1C.

What is the InChIKey of [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

The InChIKey is WVIFVWGAVPWEOP-MUAVYFROSA-N. The full InChI is InChI=1S/C37H43FN2O8/c1-9-29(23(6)35(41)45-20-33-24(7)46-37(43)48-33)25-11-10-12-28(16-25)47-36(42)26-13-14-30(31-17-34(44-8)39-18-32(31)38)27(15-26)19-40(21(2)3)22(4)5/h10-18,21-23,29H,9,19-20H2,1-8H3/t23-,29+/m0/s1.

What are the key properties of [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate?

[3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate has a molecular weight of 662.75 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S,3R)-2-methyl-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopentan-3-yl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate is sourced from PubChem (CID 155731015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).