S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate

C44H53F2N4O10PS2 — CID 168980763

About S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate

S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate (PubChem CID 168980763) has the molecular formula C44H53F2N4O10PS2 and a molecular weight of 931.03 g/mol. Its IUPAC name is S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate
• PubChem CID: 168980763
• Molecular Formula: C44H53F2N4O10PS2
• Molecular Weight: 931.03 g/mol
• Exact Mass: 930.29
• IUPAC Name: S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate
• SMILES: CC(C)CC(=O)SCCOP(=O)(OCOC(=O)OC(C)C)C(F)(F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)[C@@H](C#N)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C44H53F2N4O10PS2/c1-27(2)20-39(51)62-19-18-58-61(56,59-26-57-43(55)60-28(3)4)44(45,46)32-14-17-37-30(21-32)22-38(63-37)40(52)48-35-13-9-8-12-33-15-16-36(50(33)41(35)53)42(54)49-24-31(23-47)34(25-49)29-10-6-5-7-11-29/h5-7,10-11,14,17,21-22,27-28,31,33-36H,8-9,12-13,15-16,18-20,24-26H2,1-4H3,(H,48,52)/t31-,33-,34+,35?,36-,61?/m0/s1
• InChIKey: LLHJYLQBHAONFN-PDAGHYNJSA-N
• XLogP: 8.80
• TPSA: 181.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.03
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate?

The IUPAC name of S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate (CID 168980763) is S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate.

What is the SMILES notation for S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate?

The canonical SMILES for S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate is CC(C)CC(=O)SCCOP(=O)(OCOC(=O)OC(C)C)C(F)(F)c1ccc2sc(C(=O)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)[C@@H](C#N)C5)N4C3=O)cc2c1.

What is the InChIKey of S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate?

The InChIKey is LLHJYLQBHAONFN-PDAGHYNJSA-N. The full InChI is InChI=1S/C44H53F2N4O10PS2/c1-27(2)20-39(51)62-19-18-58-61(56,59-26-57-43(55)60-28(3)4)44(45,46)32-14-17-37-30(21-32)22-38(63-37)40(52)48-35-13-9-8-12-33-15-16-36(50(33)41(35)53)42(54)49-24-31(23-47)34(25-49)29-10-6-5-7-11-29/h5-7,10-11,14,17,21-22,27-28,31,33-36H,8-9,12-13,15-16,18-20,24-26H2,1-4H3,(H,48,52)/t31-,33-,34+,35?,36-,61?/m0/s1.

What are the key properties of S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate?

S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate has a molecular weight of 931.03 g/mol, XLogP of 8.80, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-3-cyano-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]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate is sourced from PubChem (CID 168980763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).