[[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid

C33H43F2N4O9PS — CID 176806433

About [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid

[[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid (PubChem CID 176806433) has the molecular formula C33H43F2N4O9PS and a molecular weight of 740.76 g/mol. Its IUPAC name is [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid
• PubChem CID: 176806433
• Molecular Formula: C33H43F2N4O9PS
• Molecular Weight: 740.76 g/mol
• Exact Mass: 740.25
• IUPAC Name: [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid
• SMILES: CCCCO[C@H]1CC[C@H]2CC[C@@H](C(=O)N3CC(C(=O)N4CCOCC4)C3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C33H43F2N4O9PS/c1-2-3-12-48-24-7-5-23-6-8-26(32(43)38-18-21(19-38)30(41)37-10-13-47-14-11-37)39(23)31(42)25(17-24)36-29(40)28-16-20-15-22(4-9-27(20)50-28)33(34,35)49(44,45)46/h4,9,15-16,21,23-26H,2-3,5-8,10-14,17-19H2,1H3,(H,36,40)(H2,44,45,46)/t23-,24-,25-,26-/m0/s1
• InChIKey: XSIHRSBRIJAOQC-CQJMVLFOSA-N
• XLogP: 3.27
• TPSA: 166.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.76
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid (CID 176806433) is [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid is CCCCO[C@H]1CC[C@H]2CC[C@@H](C(=O)N3CC(C(=O)N4CCOCC4)C3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1.

What is the InChIKey of [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid?

The InChIKey is XSIHRSBRIJAOQC-CQJMVLFOSA-N. The full InChI is InChI=1S/C33H43F2N4O9PS/c1-2-3-12-48-24-7-5-23-6-8-26(32(43)38-18-21(19-38)30(41)37-10-13-47-14-11-37)39(23)31(42)25(17-24)36-29(40)28-16-20-15-22(4-9-27(20)50-28)33(34,35)49(44,45)46/h4,9,15-16,21,23-26H,2-3,5-8,10-14,17-19H2,1H3,(H,36,40)(H2,44,45,46)/t23-,24-,25-,26-/m0/s1.

What are the key properties of [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid?

[[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid has a molecular weight of 740.76 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-1-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]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176806433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).