[[2-[[(8S,10aR)-3-acetyl-8-[(2-methylsulfonylpyrimidin-5-yl)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

C27H29F2N6O9PS2 — CID 170223825

About [[2-[[(8S,10aR)-3-acetyl-8-[(2-methylsulfonylpyrimidin-5-yl)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-[(2-methylsulfonylpyrimidin-5-yl)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 170223825) has the molecular formula C27H29F2N6O9PS2 and a molecular weight of 714.67 g/mol. Its IUPAC name is [[2-[[(8S,10aR)-3-acetyl-8-[(2-methylsulfonylpyrimidin-5-yl)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-[(2-methylsulfonylpyrimidin-5-yl)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: 170223825
• Molecular Formula: C27H29F2N6O9PS2
• Molecular Weight: 714.67 g/mol
• Exact Mass: 714.11
• IUPAC Name: [[2-[[(8S,10aR)-3-acetyl-8-[(2-methylsulfonylpyrimidin-5-yl)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)Nc3cnc(S(C)(=O)=O)nc3)N2C(=O)C(NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C27H29F2N6O9PS2/c1-14(36)34-8-7-18-4-5-20(23(37)32-17-11-30-26(31-12-17)47(2,43)44)35(18)25(39)19(13-34)33-24(38)22-10-15-9-16(3-6-21(15)46-22)27(28,29)45(40,41)42/h3,6,9-12,18-20H,4-5,7-8,13H2,1-2H3,(H,32,37)(H,33,38)(H2,40,41,42)/t18-,19?,20+/m1/s1
• InChIKey: RVGGDBOUPKXKSU-ITIDOPETSA-N
• XLogP: 1.67
• TPSA: 216.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.67
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[(2-methylsulfonylpyrimidin-5-yl)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-[(2-methylsulfonylpyrimidin-5-yl)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 170223825) is [[2-[[(8S,10aR)-3-acetyl-8-[(2-methylsulfonylpyrimidin-5-yl)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-[(2-methylsulfonylpyrimidin-5-yl)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-[(2-methylsulfonylpyrimidin-5-yl)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)Nc3cnc(S(C)(=O)=O)nc3)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-[(2-methylsulfonylpyrimidin-5-yl)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 RVGGDBOUPKXKSU-ITIDOPETSA-N. The full InChI is InChI=1S/C27H29F2N6O9PS2/c1-14(36)34-8-7-18-4-5-20(23(37)32-17-11-30-26(31-12-17)47(2,43)44)35(18)25(39)19(13-34)33-24(38)22-10-15-9-16(3-6-21(15)46-22)27(28,29)45(40,41)42/h3,6,9-12,18-20H,4-5,7-8,13H2,1-2H3,(H,32,37)(H,33,38)(H2,40,41,42)/t18-,19?,20+/m1/s1.

What are the key properties of [[2-[[(8S,10aR)-3-acetyl-8-[(2-methylsulfonylpyrimidin-5-yl)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-[(2-methylsulfonylpyrimidin-5-yl)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 714.67 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(8S,10aR)-3-acetyl-8-[(2-methylsulfonylpyrimidin-5-yl)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 170223825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).