[(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid

C39H47F4N4O6PS — CID 178108803

About [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid

[(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid (PubChem CID 178108803) has the molecular formula C39H47F4N4O6PS and a molecular weight of 806.86 g/mol. Its IUPAC name is [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid.

Molecular Properties

• Compound Name: [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid
• PubChem CID: 178108803
• Molecular Formula: C39H47F4N4O6PS
• Molecular Weight: 806.86 g/mol
• Exact Mass: 806.29
• IUPAC Name: [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid
• SMILES: CCN(CCCC(F)(F)F)[C@H]1CCC(NC(=O)c2cc3cc([C@@H](F)P(=O)(O)O)ccc3s2)C(=O)N2[C@H](CC[C@H]2C(=O)N2C[C@H](c3ccccc3)CC23CC3)C1
• InChI: InChI=1S/C39H47F4N4O6PS/c1-2-45(18-6-15-39(41,42)43)28-10-12-30(44-35(48)33-20-26-19-25(9-14-32(26)55-33)34(40)54(51,52)53)36(49)47-29(21-28)11-13-31(47)37(50)46-23-27(22-38(46)16-17-38)24-7-4-3-5-8-24/h3-5,7-9,14,19-20,27-31,34H,2,6,10-13,15-18,21-23H2,1H3,(H,44,48)(H2,51,52,53)/t27-,28+,29-,30?,31+,34+/m1/s1
• InChIKey: KWSAJTFHEMTZAB-HEUUONSYSA-N
• XLogP: 7.27
• TPSA: 130.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.86
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid?

The IUPAC name of [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid (CID 178108803) is [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid.

What is the SMILES notation for [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid?

The canonical SMILES for [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid is CCN(CCCC(F)(F)F)[C@H]1CCC(NC(=O)c2cc3cc([C@@H](F)P(=O)(O)O)ccc3s2)C(=O)N2[C@H](CC[C@H]2C(=O)N2C[C@H](c3ccccc3)CC23CC3)C1.

What is the InChIKey of [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid?

The InChIKey is KWSAJTFHEMTZAB-HEUUONSYSA-N. The full InChI is InChI=1S/C39H47F4N4O6PS/c1-2-45(18-6-15-39(41,42)43)28-10-12-30(44-35(48)33-20-26-19-25(9-14-32(26)55-33)34(40)54(51,52)53)36(49)47-29(21-28)11-13-31(47)37(50)46-23-27(22-38(46)16-17-38)24-7-4-3-5-8-24/h3-5,7-9,14,19-20,27-31,34H,2,6,10-13,15-18,21-23H2,1H3,(H,44,48)(H2,51,52,53)/t27-,28+,29-,30?,31+,34+/m1/s1.

What are the key properties of [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid?

[(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid has a molecular weight of 806.86 g/mol, XLogP of 7.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-[[(3S,9S,10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-5-oxo-3-[(6S)-6-phenyl-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]phosphonic acid is sourced from PubChem (CID 178108803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).