[(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid

C37H41FN5O6PS — CID 168981047

About [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid

[(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid (PubChem CID 168981047) has the molecular formula C37H41FN5O6PS and a molecular weight of 733.80 g/mol. Its IUPAC name is [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid.

Molecular Properties

• Compound Name: [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid
• PubChem CID: 168981047
• Molecular Formula: C37H41FN5O6PS
• Molecular Weight: 733.80 g/mol
• Exact Mass: 733.25
• IUPAC Name: [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid
• SMILES: N#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H](N4CCC4)CC[C@H](NC(=O)c4cc5cc([C@@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2
• InChI: InChI=1S/C37H41FN5O6PS/c38-33(50(47,48)49)23-7-12-31-24(17-23)18-32(51-31)34(44)40-29-10-8-25(41-15-4-16-41)19-26-9-11-30(43(26)35(29)45)36(46)42-21-27(22-5-2-1-3-6-22)28(20-39)37(42)13-14-37/h1-3,5-7,12,17-18,25-30,33H,4,8-11,13-16,19,21H2,(H,40,44)(H2,47,48,49)/t25-,26+,27+,28+,29-,30-,33-/m0/s1
• InChIKey: GTMQJDGPDUJQSA-RBNHMWSBSA-N
• XLogP: 5.06
• TPSA: 154.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.80
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid?

The IUPAC name of [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid (CID 168981047) is [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid.

What is the SMILES notation for [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid?

The canonical SMILES for [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid is N#C[C@@H]1[C@@H](c2ccccc2)CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H](N4CCC4)CC[C@H](NC(=O)c4cc5cc([C@@H](F)P(=O)(O)O)ccc5s4)C(=O)N32)C12CC2.

What is the InChIKey of [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid?

The InChIKey is GTMQJDGPDUJQSA-RBNHMWSBSA-N. The full InChI is InChI=1S/C37H41FN5O6PS/c38-33(50(47,48)49)23-7-12-31-24(17-23)18-32(51-31)34(44)40-29-10-8-25(41-15-4-16-41)19-26-9-11-30(43(26)35(29)45)36(46)42-21-27(22-5-2-1-3-6-22)28(20-39)37(42)13-14-37/h1-3,5-7,12,17-18,25-30,33H,4,8-11,13-16,19,21H2,(H,40,44)(H2,47,48,49)/t25-,26+,27+,28+,29-,30-,33-/m0/s1.

What are the key properties of [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid?

[(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid has a molecular weight of 733.80 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-[[(3S,6S,9S,10aR)-9-(azetidin-1-yl)-3-[(6S,7R)-7-cyano-6-phenyl-4-azaspiro[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]phosphonic acid is sourced from PubChem (CID 168981047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).