[[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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

C32H36F2N5O7PS — CID 176768594

About [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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 176768594) has the molecular formula C32H36F2N5O7PS and a molecular weight of 703.71 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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: 176768594
• Molecular Formula: C32H36F2N5O7PS
• Molecular Weight: 703.71 g/mol
• Exact Mass: 703.20
• IUPAC Name: [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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)N3CC[C@H](Cc4ccncc4)C3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
• InChI: InChI=1S/C32H36F2N5O7PS/c1-19(40)37-13-9-24-3-4-26(31(43)38-12-8-21(17-38)14-20-6-10-35-11-7-20)39(24)30(42)25(18-37)36-29(41)28-16-22-15-23(2-5-27(22)48-28)32(33,34)47(44,45)46/h2,5-7,10-11,15-16,21,24-26H,3-4,8-9,12-14,17-18H2,1H3,(H,36,41)(H2,44,45,46)/t21-,24-,25+,26+/m1/s1
• InChIKey: DGCMBDHHXDZLQF-AFQFEXIYSA-N
• XLogP: 3.32
• TPSA: 160.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.71
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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 176768594) is [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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)N3CC[C@H](Cc4ccncc4)C3)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-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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 DGCMBDHHXDZLQF-AFQFEXIYSA-N. The full InChI is InChI=1S/C32H36F2N5O7PS/c1-19(40)37-13-9-24-3-4-26(31(43)38-12-8-21(17-38)14-20-6-10-35-11-7-20)39(24)30(42)25(18-37)36-29(41)28-16-22-15-23(2-5-27(22)48-28)32(33,34)47(44,45)46/h2,5-7,10-11,15-16,21,24-26H,3-4,8-9,12-14,17-18H2,1H3,(H,36,41)(H2,44,45,46)/t21-,24-,25+,26+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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 703.71 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-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 176768594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).