S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate

C58H87N4O10PS3Si2 — CID 174090548

About S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate

S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate (PubChem CID 174090548) has the molecular formula C58H87N4O10PS3Si2 and a molecular weight of 1183.70 g/mol. Its IUPAC name is S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate
• PubChem CID: 174090548
• Molecular Formula: C58H87N4O10PS3Si2
• Molecular Weight: 1183.70 g/mol
• Exact Mass: 1182.49
• IUPAC Name: S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO[Si](C)(C)C(C)(C)C)C(=O)SCCOP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)[C@@H](C#N)C5)N4C3=O)cc2c1)OCCSC(=O)C(C)(C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C58H87N4O10PS3Si2/c1-55(2,3)77(11,12)71-38-57(7,8)53(66)74-30-28-69-73(68,70-29-31-75-54(67)58(9,10)39-72-78(13,14)56(4,5)6)37-40-24-27-48-42(32-40)33-49(76-48)50(63)60-46-23-19-18-22-44-25-26-47(62(44)51(46)64)52(65)61-35-43(34-59)45(36-61)41-20-16-15-17-21-41/h15-17,20-21,24,27,32-33,43-47H,18-19,22-23,25-26,28-31,35-39H2,1-14H3,(H,60,63)/t43-,44-,45+,46-,47-/m0/s1
• InChIKey: URNJJPKRVZSVGI-UFPLGCMVSA-N
• XLogP: 13.04
• TPSA: 181.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1183.70
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate (CID 174090548) is S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate is CC(C)(CO[Si](C)(C)C(C)(C)C)C(=O)SCCOP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6ccccc6)[C@@H](C#N)C5)N4C3=O)cc2c1)OCCSC(=O)C(C)(C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate?

The InChIKey is URNJJPKRVZSVGI-UFPLGCMVSA-N. The full InChI is InChI=1S/C58H87N4O10PS3Si2/c1-55(2,3)77(11,12)71-38-57(7,8)53(66)74-30-28-69-73(68,70-29-31-75-54(67)58(9,10)39-72-78(13,14)56(4,5)6)37-40-24-27-48-42(32-40)33-49(76-48)50(63)60-46-23-19-18-22-44-25-26-47(62(44)51(46)64)52(65)61-35-43(34-59)45(36-61)41-20-16-15-17-21-41/h15-17,20-21,24,27,32-33,43-47H,18-19,22-23,25-26,28-31,35-39H2,1-14H3,(H,60,63)/t43-,44-,45+,46-,47-/m0/s1.

What are the key properties of S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate?

S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate has a molecular weight of 1183.70 g/mol, XLogP of 13.04, 22 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[2-[[(3S,6S,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]methyl-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanoyl]sulfanylethoxy]phosphoryl]oxyethyl] 3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 174090548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).