propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

C55H58FN2O8P — CID 90828979

About propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 90828979) has the molecular formula C55H58FN2O8P and a molecular weight of 925.05 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90828979
• Molecular Formula: C55H58FN2O8P
• Molecular Weight: 925.05 g/mol
• Exact Mass: 924.39
• IUPAC Name: propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(COc1ccc2nc(C3CC3)c(C=C[C@@H]3C[C@@H](OC(c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O3)c(-c3ccc(F)cc3)c2c1)Oc1ccccc1
• InChI: InChI=1S/C55H58FN2O8P/c1-36(2)63-53(60)37(3)58-67(61,66-43-20-14-9-15-21-43)35-62-44-29-31-49-48(33-44)51(38-24-26-42(56)27-25-38)47(52(57-49)39-22-23-39)30-28-45-32-46(34-50(59)64-45)65-55(54(4,5)6,40-16-10-7-11-17-40)41-18-12-8-13-19-41/h7-21,24-31,33,36-37,39,45-46H,22-23,32,34-35H2,1-6H3,(H,58,61)/t37-,45+,46+,67?/m0/s1
• InChIKey: NXUMLKKQTXGZGL-AATJXIPMSA-N
• XLogP: 12.55
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.05
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 90828979) is propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(COc1ccc2nc(C3CC3)c(C=C[C@@H]3C[C@@H](OC(c4ccccc4)(c4ccccc4)C(C)(C)C)CC(=O)O3)c(-c3ccc(F)cc3)c2c1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NXUMLKKQTXGZGL-AATJXIPMSA-N. The full InChI is InChI=1S/C55H58FN2O8P/c1-36(2)63-53(60)37(3)58-67(61,66-43-20-14-9-15-21-43)35-62-44-29-31-49-48(33-44)51(38-24-26-42(56)27-25-38)47(52(57-49)39-22-23-39)30-28-45-32-46(34-50(59)64-45)65-55(54(4,5)6,40-16-10-7-11-17-40)41-18-12-8-13-19-41/h7-21,24-31,33,36-37,39,45-46H,22-23,32,34-35H2,1-6H3,(H,58,61)/t37-,45+,46+,67?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 925.05 g/mol, XLogP of 12.55, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[2-cyclopropyl-3-[2-[(2S,4R)-4-(2,2-dimethyl-1,1-diphenylpropoxy)-6-oxooxan-2-yl]ethenyl]-4-(4-fluorophenyl)quinolin-6-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90828979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).