2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C36H36ClFN2O9 — CID 159711477

About 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid

2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 159711477) has the molecular formula C36H36ClFN2O9 and a molecular weight of 695.14 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid
• PubChem CID: 159711477
• Molecular Formula: C36H36ClFN2O9
• Molecular Weight: 695.14 g/mol
• Exact Mass: 694.21
• IUPAC Name: 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid
• SMILES: COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(NC(=O)OCc3ccccc3)C(=O)O)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO
• InChI: InChI=1S/C36H36ClFN2O9/c1-35(46,14-13-29(42)24-10-12-30(48-16-15-41)31(18-24)47-3)32-20-25(19-28(39-32)23-9-11-27(38)26(37)17-23)36(2,33(43)44)40-34(45)49-21-22-7-5-4-6-8-22/h4-12,17-20,41,46H,13-16,21H2,1-3H3,(H,40,45)(H,43,44)
• InChIKey: NGVHZSKMWCZAQD-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 164.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.14
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 159711477) is 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid is COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(NC(=O)OCc3ccccc3)C(=O)O)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCCO.

What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

The InChIKey is NGVHZSKMWCZAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN2O9/c1-35(46,14-13-29(42)24-10-12-30(48-16-15-41)31(18-24)47-3)32-20-25(19-28(39-32)23-9-11-27(38)26(37)17-23)36(2,33(43)44)40-34(45)49-21-22-7-5-4-6-8-22/h4-12,17-20,41,46H,13-16,21H2,1-3H3,(H,40,45)(H,43,44).

What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid?

2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 695.14 g/mol, XLogP of 6.02, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 159711477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).