[[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

C32H35F2N4O7P — CID 176806007

About [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid

[[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 176806007) has the molecular formula C32H35F2N4O7P and a molecular weight of 656.62 g/mol. Its IUPAC name is [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 176806007
• Molecular Formula: C32H35F2N4O7P
• Molecular Weight: 656.62 g/mol
• Exact Mass: 656.22
• IUPAC Name: [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
• SMILES: O=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3CCC(c4cc[nH]c(=O)c4)C3)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1
• InChI: InChI=1S/C32H35F2N4O7P/c33-32(34,46(43,44)45)24-8-7-19-5-6-21(15-23(19)16-24)29(40)36-26-4-2-1-3-25-9-10-27(38(25)30(26)41)31(42)37-14-12-22(18-37)20-11-13-35-28(39)17-20/h5-8,11,13,15-17,22,25-27H,1-4,9-10,12,14,18H2,(H,35,39)(H,36,40)(H2,43,44,45)/t22?,25-,26-,27-/m0/s1
• InChIKey: IHORYRGKKUKMPR-ZYDVDNKGSA-N
• XLogP: 3.80
• TPSA: 160.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.62
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid (CID 176806007) is [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is O=C(N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N3CCC(c4cc[nH]c(=O)c4)C3)N2C1=O)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1.

What is the InChIKey of [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?

The InChIKey is IHORYRGKKUKMPR-ZYDVDNKGSA-N. The full InChI is InChI=1S/C32H35F2N4O7P/c33-32(34,46(43,44)45)24-8-7-19-5-6-21(15-23(19)16-24)29(40)36-26-4-2-1-3-25-9-10-27(38(25)30(26)41)31(42)37-14-12-22(18-37)20-11-13-35-28(39)17-20/h5-8,11,13,15-17,22,25-27H,1-4,9-10,12,14,18H2,(H,35,39)(H,36,40)(H2,43,44,45)/t22?,25-,26-,27-/m0/s1.

What are the key properties of [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid?

[[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 656.62 g/mol, XLogP of 3.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176806007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).