[(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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

C39H45FN5O6PS — CID 178108650

About [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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

[(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 178108650) has the molecular formula C39H45FN5O6PS and a molecular weight of 761.86 g/mol. Its IUPAC name is [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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: [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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: 178108650
• Molecular Formula: C39H45FN5O6PS
• Molecular Weight: 761.86 g/mol
• Exact Mass: 761.28
• IUPAC Name: [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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: CN(C1CC(C#N)C1)[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/C39H45FN5O6PS/c1-43(30-15-23(16-30)21-41)28-8-10-31(42-36(46)34-18-26-17-25(7-12-33(26)53-34)35(40)52(49,50)51)37(47)45-29(19-28)9-11-32(45)38(48)44-22-27(20-39(44)13-14-39)24-5-3-2-4-6-24/h2-7,12,17-18,23,27-32,35H,8-11,13-16,19-20,22H2,1H3,(H,42,46)(H2,49,50,51)/t23?,27-,28+,29-,30?,31?,32+,35-/m1/s1
• InChIKey: KWEQOLYQLMUPCY-HQNYUKDMSA-N
• XLogP: 5.84
• TPSA: 154.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.86
LogP ≤ 5	5.84
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 [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 178108650) is [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 CN(C1CC(C#N)C1)[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 [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 KWEQOLYQLMUPCY-HQNYUKDMSA-N. The full InChI is InChI=1S/C39H45FN5O6PS/c1-43(30-15-23(16-30)21-41)28-8-10-31(42-36(46)34-18-26-17-25(7-12-33(26)53-34)35(40)52(49,50)51)37(47)45-29(19-28)9-11-32(45)38(48)44-22-27(20-39(44)13-14-39)24-5-3-2-4-6-24/h2-7,12,17-18,23,27-32,35H,8-11,13-16,19-20,22H2,1H3,(H,42,46)(H2,49,50,51)/t23?,27-,28+,29-,30?,31?,32+,35-/m1/s1.

What are the key properties of [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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?

[(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 761.86 g/mol, XLogP of 5.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[2-[[(3S,9S,10aR)-9-[(3-cyanocyclobutyl)-methylamino]-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 178108650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).