2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid

C35H44FN2O8P — CID 172678228

About 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid

2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid (PubChem CID 172678228) has the molecular formula C35H44FN2O8P and a molecular weight of 670.72 g/mol. Its IUPAC name is 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid
• PubChem CID: 172678228
• Molecular Formula: C35H44FN2O8P
• Molecular Weight: 670.72 g/mol
• Exact Mass: 670.28
• IUPAC Name: 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OCCP(=O)(O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C35H44FN2O8P/c1-21(2)38(22(3)4)20-27-16-26(12-13-29(27)30-18-32(44-6)37-19-31(30)36)35(40)46-28-9-7-8-25(17-28)33(24-10-11-24)23(5)34(39)45-14-15-47(41,42)43/h7-9,12-13,16-19,21-24,33H,10-11,14-15,20H2,1-6H3,(H2,41,42,43)/t23-,33?/m0/s1
• InChIKey: AAMZTGODIDFZJS-SBYCOZGSSA-N
• XLogP: 6.58
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.72
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid?

The IUPAC name of 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid (CID 172678228) is 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid.

What is the SMILES notation for 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid?

The canonical SMILES for 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid is COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OCCP(=O)(O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid?

The InChIKey is AAMZTGODIDFZJS-SBYCOZGSSA-N. The full InChI is InChI=1S/C35H44FN2O8P/c1-21(2)38(22(3)4)20-27-16-26(12-13-29(27)30-18-32(44-6)37-19-31(30)36)35(40)46-28-9-7-8-25(17-28)33(24-10-11-24)23(5)34(39)45-14-15-47(41,42)43/h7-9,12-13,16-19,21-24,33H,10-11,14-15,20H2,1-6H3,(H2,41,42,43)/t23-,33?/m0/s1.

What are the key properties of 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid?

2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid has a molecular weight of 670.72 g/mol, XLogP of 6.58, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-methylpropanoyl]oxyethylphosphonic acid is sourced from PubChem (CID 172678228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).