[[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C32H38F2N5O8PS — CID 169170740

About [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169170740) has the molecular formula C32H38F2N5O8PS and a molecular weight of 721.72 g/mol. Its IUPAC name is [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 169170740
• Molecular Formula: C32H38F2N5O8PS
• Molecular Weight: 721.72 g/mol
• Exact Mass: 721.21
• IUPAC Name: [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)Nc3ccc(OCCN(C)C)cc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C32H38F2N5O8PS/c1-19(40)38-13-12-23-7-10-26(29(41)35-22-5-8-24(9-6-22)47-15-14-37(2)3)39(23)31(43)25(18-38)36-30(42)28-17-20-16-21(4-11-27(20)49-28)32(33,34)48(44,45)46/h4-6,8-9,11,16-17,23,25-26H,7,10,12-15,18H2,1-3H3,(H,35,41)(H,36,42)(H2,44,45,46)/t23-,25?,26+/m1/s1
• InChIKey: UHXQUBWXQSNGQV-XWYQMZBESA-N
• XLogP: 3.42
• TPSA: 168.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.72
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169170740) is [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)Nc3ccc(OCCN(C)C)cc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1.

What is the InChIKey of [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is UHXQUBWXQSNGQV-XWYQMZBESA-N. The full InChI is InChI=1S/C32H38F2N5O8PS/c1-19(40)38-13-12-23-7-10-26(29(41)35-22-5-8-24(9-6-22)47-15-14-37(2)3)39(23)31(43)25(18-38)36-30(42)28-17-20-16-21(4-11-27(20)49-28)32(33,34)48(44,45)46/h4-6,8-9,11,16-17,23,25-26H,7,10,12-15,18H2,1-3H3,(H,35,41)(H,36,42)(H2,44,45,46)/t23-,25?,26+/m1/s1.

What are the key properties of [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 721.72 g/mol, XLogP of 3.42, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(8S,10aR)-3-acetyl-8-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169170740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).