propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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

C44H45F4N6O9PS — CID 168982029

About propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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 168982029) has the molecular formula C44H45F4N6O9PS and a molecular weight of 940.91 g/mol. Its IUPAC name is propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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: 168982029
• Molecular Formula: C44H45F4N6O9PS
• Molecular Weight: 940.91 g/mol
• Exact Mass: 940.26
• IUPAC Name: propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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@@H](F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C(=O)N(c6ccc(C(F)(F)F)nc6)C(=O)C56CC6)N4C3=O)cc2c1
• InChI: InChI=1S/C44H45F4N6O9PS/c1-3-21-62-40(58)25(2)51-64(61,63-30-10-5-4-6-11-30)36(45)26-13-17-33-27(22-26)23-34(65-33)37(55)50-31-12-8-7-9-28-14-16-32(52(28)38(31)56)39(57)54-42(60)53(41(59)43(54)19-20-43)29-15-18-35(49-24-29)44(46,47)48/h4-6,10-11,13,15,17-18,22-25,28,31-32,36H,3,7-9,12,14,16,19-21H2,1-2H3,(H,50,55)(H,51,61)/t25-,28-,31?,32-,36+,64?/m0/s1
• InChIKey: XQALWDLEMXRPIW-MYEPMIKASA-N
• XLogP: 8.05
• TPSA: 184.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.91
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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 168982029) is propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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@@H](F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C(=O)N(c6ccc(C(F)(F)F)nc6)C(=O)C56CC6)N4C3=O)cc2c1.

What is the InChIKey of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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 XQALWDLEMXRPIW-MYEPMIKASA-N. The full InChI is InChI=1S/C44H45F4N6O9PS/c1-3-21-62-40(58)25(2)51-64(61,63-30-10-5-4-6-11-30)36(45)26-13-17-33-27(22-26)23-34(65-33)37(55)50-31-12-8-7-9-28-14-16-32(52(28)38(31)56)39(57)54-42(60)53(41(59)43(54)19-20-43)29-15-18-35(49-24-29)44(46,47)48/h4-6,10-11,13,15,17-18,22-25,28,31-32,36H,3,7-9,12,14,16,19-21H2,1-2H3,(H,50,55)(H,51,61)/t25-,28-,31?,32-,36+,64?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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 940.91 g/mol, XLogP of 8.05, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(R)-[2-[[(3S,10aS)-3-[5,7-dioxo-6-[6-(trifluoromethyl)-3-pyridinyl]-4,6-diazaspiro[2.4]heptane-4-carbonyl]-5-oxo-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 168982029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).