[[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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

C33H33F2N6O7PS — CID 176768654

About [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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 176768654) has the molecular formula C33H33F2N6O7PS and a molecular weight of 726.70 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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: 176768654
• Molecular Formula: C33H33F2N6O7PS
• Molecular Weight: 726.70 g/mol
• Exact Mass: 726.18
• IUPAC Name: [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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)N3Cc4cnn(-c5ccccc5)c4C3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C33H33F2N6O7PS/c1-19(42)38-12-11-23-8-9-26(32(45)39-16-21-15-36-41(27(21)18-39)24-5-3-2-4-6-24)40(23)31(44)25(17-38)37-30(43)29-14-20-13-22(7-10-28(20)50-29)33(34,35)49(46,47)48/h2-7,10,13-15,23,25-26H,8-9,11-12,16-18H2,1H3,(H,37,43)(H2,46,47,48)/t23-,25+,26+/m1/s1
• InChIKey: RTFGVJVZPAJSRJ-AFESJLNVSA-N
• XLogP: 3.57
• TPSA: 165.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.70
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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 176768654) is [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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)N3Cc4cnn(-c5ccccc5)c4C3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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 RTFGVJVZPAJSRJ-AFESJLNVSA-N. The full InChI is InChI=1S/C33H33F2N6O7PS/c1-19(42)38-12-11-23-8-9-26(32(45)39-16-21-15-36-41(27(21)18-39)24-5-3-2-4-6-24)40(23)31(44)25(17-38)37-30(43)29-14-20-13-22(7-10-28(20)50-29)33(34,35)49(46,47)48/h2-7,10,13-15,23,25-26H,8-9,11-12,16-18H2,1H3,(H,37,43)(H2,46,47,48)/t23-,25+,26+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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 726.70 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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 176768654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).