[[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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

C32H33F2N6O8PS — CID 176768575

About [[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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 176768575) has the molecular formula C32H33F2N6O8PS and a molecular weight of 730.69 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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: 176768575
• Molecular Formula: C32H33F2N6O8PS
• Molecular Weight: 730.69 g/mol
• Exact Mass: 730.18
• IUPAC Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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: [C-]#[N+][C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCN(C(C)=O)C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)CC1c1cc[nH]c(=O)c1
• InChI: InChI=1S/C32H33F2N6O8PS/c1-17(41)38-10-8-21-4-5-25(31(45)39-14-22(23(15-39)35-2)18-7-9-36-28(42)13-18)40(21)30(44)24(16-38)37-29(43)27-12-19-11-20(3-6-26(19)50-27)32(33,34)49(46,47)48/h3,6-7,9,11-13,21-25H,4-5,8,10,14-16H2,1H3,(H,36,42)(H,37,43)(H2,46,47,48)/t21-,22?,23+,24+,25+/m1/s1
• InChIKey: VLRIGYIHKRRKMT-VHDRPWNFSA-N
• XLogP: 2.44
• TPSA: 184.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.69
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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 176768575) is [[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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 [C-]#[N+][C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCN(C(C)=O)C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)CC1c1cc[nH]c(=O)c1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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 VLRIGYIHKRRKMT-VHDRPWNFSA-N. The full InChI is InChI=1S/C32H33F2N6O8PS/c1-17(41)38-10-8-21-4-5-25(31(45)39-14-22(23(15-39)35-2)18-7-9-36-28(42)13-18)40(21)30(44)24(16-38)37-29(43)27-12-19-11-20(3-6-26(19)50-27)32(33,34)49(46,47)48/h3,6-7,9,11-13,21-25H,4-5,8,10,14-16H2,1H3,(H,36,42)(H,37,43)(H2,46,47,48)/t21-,22?,23+,24+,25+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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 730.69 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-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 176768575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).