propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C27H28F5N2O9P — CID 161498558

About propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 161498558) has the molecular formula C27H28F5N2O9P and a molecular weight of 650.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 161498558
• Molecular Formula: C27H28F5N2O9P
• Molecular Weight: 650.49 g/mol
• Exact Mass: 650.15
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(F)C(=O)CC2=O)[C@H](O)C1(F)F)Oc1cccc2ccccc12
• InChI: InChI=1S/C27H28F5N2O9P/c1-14(2)41-24(38)15(3)33-44(39,43-20-10-6-8-16-7-4-5-9-17(16)20)40-13-26(25(29)30)27(31,32)22(37)23(42-26)34-12-18(28)19(35)11-21(34)36/h4-10,12,14-15,22-23,25,37H,11,13H2,1-3H3,(H,33,39)/t15-,22-,23+,26-,44?/m0/s1
• InChIKey: WGNPJXYWDGCQNJ-ZSULRLJQSA-N
• XLogP: 4.24
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.49
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 161498558) is propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(C(F)F)O[C@@H](N2C=C(F)C(=O)CC2=O)[C@H](O)C1(F)F)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is WGNPJXYWDGCQNJ-ZSULRLJQSA-N. The full InChI is InChI=1S/C27H28F5N2O9P/c1-14(2)41-24(38)15(3)33-44(39,43-20-10-6-8-16-7-4-5-9-17(16)20)40-13-26(25(29)30)27(31,32)22(37)23(42-26)34-12-18(28)19(35)11-21(34)36/h4-10,12,14-15,22-23,25,37H,11,13H2,1-3H3,(H,33,39)/t15-,22-,23+,26-,44?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 650.49 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,4S,5R)-2-(difluoromethyl)-3,3-difluoro-5-(5-fluoro-2,4-dioxo-1-pyridinyl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161498558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).