[[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C31H34F2N3O6PS — CID 170032588

About [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 170032588) has the molecular formula C31H34F2N3O6PS and a molecular weight of 645.67 g/mol. Its IUPAC name is [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 170032588
• Molecular Formula: C31H34F2N3O6PS
• Molecular Weight: 645.67 g/mol
• Exact Mass: 645.19
• IUPAC Name: [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3CC[C@@H](c4ccccc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C31H34F2N3O6PS/c32-31(33,43(40,41)42)22-10-13-26-21(16-22)17-27(44-26)28(37)34-24-9-5-4-8-23-11-12-25(36(23)29(24)38)30(39)35-15-14-20(18-35)19-6-2-1-3-7-19/h1-3,6-7,10,13,16-17,20,23-25H,4-5,8-9,11-12,14-15,18H2,(H,34,37)(H2,40,41,42)/t20-,23+,24+,25+/m1/s1
• InChIKey: DHRQDHCHXHLXTE-OCFYOKIWSA-N
• XLogP: 5.18
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 170032588) is [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3CC[C@@H](c4ccccc4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is DHRQDHCHXHLXTE-OCFYOKIWSA-N. The full InChI is InChI=1S/C31H34F2N3O6PS/c32-31(33,43(40,41)42)22-10-13-26-21(16-22)17-27(44-26)28(37)34-24-9-5-4-8-23-11-12-25(36(23)29(24)38)30(39)35-15-14-20(18-35)19-6-2-1-3-7-19/h1-3,6-7,10,13,16-17,20,23-25H,4-5,8-9,11-12,14-15,18H2,(H,34,37)(H2,40,41,42)/t20-,23+,24+,25+/m1/s1.

What are the key properties of [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 645.67 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 170032588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).