propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate

C51H78FN2O9PSi2 — CID 90787971

About propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 90787971) has the molecular formula C51H78FN2O9PSi2 and a molecular weight of 969.33 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90787971
• Molecular Formula: C51H78FN2O9PSi2
• Molecular Weight: 969.33 g/mol
• Exact Mass: 968.50
• IUPAC Name: propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(COCc1c(C(C)C)nc(C(C)C)c(C=C[C@@H]2C[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C(C)(C)C)(C(C)(C)C)O2)c1-c1ccc(F)cc1)Oc1ccccc1
• InChI: InChI=1S/C51H78FN2O9PSi2/c1-34(2)47-43(27-26-41-30-42(31-45(55)59-28-29-65(14,15)16)63-66(62-41,50(8,9)10)51(11,12)13)46(38-22-24-39(52)25-23-38)44(48(53-47)35(3)4)32-58-33-64(57,61-40-20-18-17-19-21-40)54-37(7)49(56)60-36(5)6/h17-27,34-37,41-42H,28-33H2,1-16H3,(H,54,57)/t37-,41+,42+,64?/m0/s1
• InChIKey: TWWDPQPLSQJACC-JWOJEMNTSA-N
• XLogP: 13.31
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.33
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate (CID 90787971) is propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(COCc1c(C(C)C)nc(C(C)C)c(C=C[C@@H]2C[C@H](CC(=O)OCC[Si](C)(C)C)O[Si](C(C)(C)C)(C(C)(C)C)O2)c1-c1ccc(F)cc1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is TWWDPQPLSQJACC-JWOJEMNTSA-N. The full InChI is InChI=1S/C51H78FN2O9PSi2/c1-34(2)47-43(27-26-41-30-42(31-45(55)59-28-29-65(14,15)16)63-66(62-41,50(8,9)10)51(11,12)13)46(38-22-24-39(52)25-23-38)44(48(53-47)35(3)4)32-58-33-64(57,61-40-20-18-17-19-21-40)54-37(7)49(56)60-36(5)6/h17-27,34-37,41-42H,28-33H2,1-16H3,(H,54,57)/t37-,41+,42+,64?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 969.33 g/mol, XLogP of 13.31, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[5-[2-[(4S,6R)-2,2-ditert-butyl-6-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]-1,3,2-dioxasilinan-4-yl]ethenyl]-4-(4-fluorophenyl)-2,6-di(propan-2-yl)-3-pyridinyl]methoxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90787971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).