2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C45H53FN5O8PS — CID 168982521

About 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 168982521) has the molecular formula C45H53FN5O8PS and a molecular weight of 873.98 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 168982521
• Molecular Formula: C45H53FN5O8PS
• Molecular Weight: 873.98 g/mol
• Exact Mass: 873.33
• IUPAC Name: 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• SMILES: COCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)NCC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6cccnc6)CC56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C45H53FN5O8PS/c1-29(44(55)58-22-21-57-2)49-60(56,59-36-12-4-3-5-13-36)40(46)30-14-17-38-33(23-30)24-39(61-38)41(52)48-27-32-9-6-7-11-35-15-16-37(51(35)42(32)53)43(54)50-28-34(25-45(50)18-19-45)31-10-8-20-47-26-31/h3-5,8,10,12-14,17,20,23-24,26,29,32,34-35,37,40H,6-7,9,11,15-16,18-19,21-22,25,27-28H2,1-2H3,(H,48,52)(H,49,56)/t29-,32?,34-,35-,37-,40+,60?/m0/s1
• InChIKey: XMLCFPWHLSVDNE-ITYJXGRBSA-N
• XLogP: 7.53
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.98
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 168982521) is 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is COCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)[C@@H](F)c1ccc2sc(C(=O)NCC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6cccnc6)CC56CC6)N4C3=O)cc2c1.

What is the InChIKey of 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is XMLCFPWHLSVDNE-ITYJXGRBSA-N. The full InChI is InChI=1S/C45H53FN5O8PS/c1-29(44(55)58-22-21-57-2)49-60(56,59-36-12-4-3-5-13-36)40(46)30-14-17-38-33(23-30)24-39(61-38)41(52)48-27-32-9-6-7-11-35-15-16-37(51(35)42(32)53)43(54)50-28-34(25-45(50)18-19-45)31-10-8-20-47-26-31/h3-5,8,10,12-14,17,20,23-24,26,29,32,34-35,37,40H,6-7,9,11,15-16,18-19,21-22,25,27-28H2,1-2H3,(H,48,52)(H,49,56)/t29-,32?,34-,35-,37-,40+,60?/m0/s1.

What are the key properties of 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 873.98 g/mol, XLogP of 7.53, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-5-oxo-3-[(6R)-6-pyridin-3-yl-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]methylcarbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168982521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).