3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid

C36H45FN2O10 — CID 155342431

About 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid

3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid (PubChem CID 155342431) has the molecular formula C36H45FN2O10 and a molecular weight of 684.76 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid
• PubChem CID: 155342431
• Molecular Formula: C36H45FN2O10
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.31
• IUPAC Name: 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)C(C)C(=O)O)c3)cc2CN(CC(O)C(O)C(O)C(O)CO)C(C)C)c(F)cn1
• InChI: InChI=1S/C36H45FN2O10/c1-19(2)39(17-29(41)33(43)34(44)30(42)18-40)16-24-12-23(10-11-26(24)27-14-31(48-4)38-15-28(27)37)36(47)49-25-7-5-6-22(13-25)32(21-8-9-21)20(3)35(45)46/h5-7,10-15,19-21,29-30,32-34,40-44H,8-9,16-18H2,1-4H3,(H,45,46)
• InChIKey: AUEDWLVUMPJJQE-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 190.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid (CID 155342431) is 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)C(C)C(=O)O)c3)cc2CN(CC(O)C(O)C(O)C(O)CO)C(C)C)c(F)cn1.

What is the InChIKey of 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?

The InChIKey is AUEDWLVUMPJJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN2O10/c1-19(2)39(17-29(41)33(43)34(44)30(42)18-40)16-24-12-23(10-11-26(24)27-14-31(48-4)38-15-28(27)37)36(47)49-25-7-5-6-22(13-25)32(21-8-9-21)20(3)35(45)46/h5-7,10-15,19-21,29-30,32-34,40-44H,8-9,16-18H2,1-4H3,(H,45,46).

What are the key properties of 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?

3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid has a molecular weight of 684.76 g/mol, XLogP of 2.98, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[2,3,4,5,6-pentahydroxyhexyl(propan-2-yl)amino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155342431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).