[[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C29H33F2N4O8PS — CID 176805579

About [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 176805579) has the molecular formula C29H33F2N4O8PS and a molecular weight of 666.64 g/mol. Its IUPAC name is [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 176805579
• Molecular Formula: C29H33F2N4O8PS
• Molecular Weight: 666.64 g/mol
• Exact Mass: 666.17
• IUPAC Name: [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1C/C=C\C[C@@H]2CC[C@@H](C(=O)N3CC(C(=O)N4CCOCC4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
• InChI: InChI=1S/C29H33F2N4O8PS/c30-29(31,44(40,41)42)19-5-8-23-17(13-19)14-24(45-23)25(36)32-21-4-2-1-3-20-6-7-22(35(20)27(21)38)28(39)34-15-18(16-34)26(37)33-9-11-43-12-10-33/h1-2,5,8,13-14,18,20-22H,3-4,6-7,9-12,15-16H2,(H,32,36)(H2,40,41,42)/b2-1-/t20-,21+,22+/m1/s1
• InChIKey: WVRSUBWGYZOXDF-CUJBRFPSSA-N
• XLogP: 2.25
• TPSA: 156.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.64
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 176805579) is [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-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,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1C/C=C\C[C@@H]2CC[C@@H](C(=O)N3CC(C(=O)N4CCOCC4)C3)N2C1=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.

What is the InChIKey of [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is WVRSUBWGYZOXDF-CUJBRFPSSA-N. The full InChI is InChI=1S/C29H33F2N4O8PS/c30-29(31,44(40,41)42)19-5-8-23-17(13-19)14-24(45-23)25(36)32-21-4-2-1-3-20-6-7-22(35(20)27(21)38)28(39)34-15-18(16-34)26(37)33-9-11-43-12-10-33/h1-2,5,8,13-14,18,20-22H,3-4,6-7,9-12,15-16H2,(H,32,36)(H2,40,41,42)/b2-1-/t20-,21+,22+/m1/s1.

What are the key properties of [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 666.64 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176805579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).