propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C44H51FN5O7PS — CID 176806127

About propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 176806127) has the molecular formula C44H51FN5O7PS and a molecular weight of 843.96 g/mol. Its IUPAC name is propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 176806127
• Molecular Formula: C44H51FN5O7PS
• Molecular Weight: 843.96 g/mol
• Exact Mass: 843.32
• IUPAC Name: propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6cccnc6)CC56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C44H51FN5O7PS/c1-3-22-56-43(54)28(2)48-58(55,57-34-12-5-4-6-13-34)39(45)29-15-18-37-31(23-29)24-38(59-37)40(51)47-35-14-8-7-11-33-16-17-36(50(33)41(35)52)42(53)49-27-32(25-44(49)19-20-44)30-10-9-21-46-26-30/h4-6,9-10,12-13,15,18,21,23-24,26,28,32-33,35-36,39H,3,7-8,11,14,16-17,19-20,22,25,27H2,1-2H3,(H,47,51)(H,48,55)/t28-,32-,33-,35-,36-,39?,58?/m0/s1
• InChIKey: GPIQCOLBRRGTBU-OQDZDXDISA-N
• XLogP: 8.05
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.96
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
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 propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 176806127) is propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](c6cccnc6)CC56CC6)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GPIQCOLBRRGTBU-OQDZDXDISA-N. The full InChI is InChI=1S/C44H51FN5O7PS/c1-3-22-56-43(54)28(2)48-58(55,57-34-12-5-4-6-13-34)39(45)29-15-18-37-31(23-29)24-38(59-37)40(51)47-35-14-8-7-11-33-16-17-36(50(33)41(35)52)42(53)49-27-32(25-44(49)19-20-44)30-10-9-21-46-26-30/h4-6,9-10,12-13,15,18,21,23-24,26,28,32-33,35-36,39H,3,7-8,11,14,16-17,19-20,22,25,27H2,1-2H3,(H,47,51)(H,48,55)/t28-,32-,33-,35-,36-,39?,58?/m0/s1.

What are the key properties of propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 843.96 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[[2-[[(3S,6S,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]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 176806127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).