S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate

C43H46F2N5O7PS2 — CID 176806365

About S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate

S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate (PubChem CID 176806365) has the molecular formula C43H46F2N5O7PS2 and a molecular weight of 877.97 g/mol. Its IUPAC name is S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate.

Molecular Properties

• Compound Name: S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate
• PubChem CID: 176806365
• Molecular Formula: C43H46F2N5O7PS2
• Molecular Weight: 877.97 g/mol
• Exact Mass: 877.25
• IUPAC Name: S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate
• SMILES: [C-]#[N+][C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(OCCSC(=O)CCC)Oc6cccnc6)ccc5s4)C(=O)N32)C[C@@H]1c1ccccc1
• InChI: InChI=1S/C43H46F2N5O7PS2/c1-3-10-39(51)59-22-21-56-58(55,57-32-14-9-20-47-25-32)43(44,45)30-16-19-37-29(23-30)24-38(60-37)40(52)48-34-15-8-7-13-31-17-18-36(50(31)41(34)53)42(54)49-26-33(35(27-49)46-2)28-11-5-4-6-12-28/h4-6,9,11-12,14,16,19-20,23-25,31,33-36H,3,7-8,10,13,15,17-18,21-22,26-27H2,1H3,(H,48,52)/t31-,33+,34-,35-,36-,58?/m0/s1
• InChIKey: LSTKGEJCDQAUGB-CYVUAPFESA-N
• XLogP: 8.64
• TPSA: 139.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.97
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate?

The IUPAC name of S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate (CID 176806365) is S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate.

What is the SMILES notation for S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate?

The canonical SMILES for S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate is [C-]#[N+][C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(OCCSC(=O)CCC)Oc6cccnc6)ccc5s4)C(=O)N32)C[C@@H]1c1ccccc1.

What is the InChIKey of S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate?

The InChIKey is LSTKGEJCDQAUGB-CYVUAPFESA-N. The full InChI is InChI=1S/C43H46F2N5O7PS2/c1-3-10-39(51)59-22-21-56-58(55,57-32-14-9-20-47-25-32)43(44,45)30-16-19-37-29(23-30)24-38(60-37)40(52)48-34-15-8-7-13-31-17-18-36(50(31)41(34)53)42(54)49-26-33(35(27-49)46-2)28-11-5-4-6-12-28/h4-6,9,11-12,14,16,19-20,23-25,31,33-36H,3,7-8,10,13,15,17-18,21-22,26-27H2,1H3,(H,48,52)/t31-,33+,34-,35-,36-,58?/m0/s1.

What are the key properties of S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate?

S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate has a molecular weight of 877.97 g/mol, XLogP of 8.64, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-pyridin-3-yloxyphosphoryl]oxyethyl] butanethioate is sourced from PubChem (CID 176806365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).