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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C45H55F2N4O8PS3 — CID 176806321

IUPACS-[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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
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)OCCSC(=O)C(C)(C)C)ccc5s4)C(=O)N32)C[C@@H]1c1ccccc1
InChIInChI=1S/C45H55F2N4O8PS3/c1-6-12-39(52)61-23-21-58-60(57,59-22-24-62-43(56)44(2,3)4)45(46,47)31-17-20-37-30(25-31)26-38(63-37)40(53)49-34-16-11-10-15-32-18-19-36(51(32)41(34)54)42(55)50-27-33(35(28-50)48-5)29-13-8-7-9-14-29/h7-9,13-14,17,20,25-26,32-36H,6,10-12,15-16,18-19,21-24,27-28H2,1-4H3,(H,49,53)/t32-,33+,34-,35-,36-,60?/m0/s1
InChIKeyDYMFOQFWHQQDGV-FSIGZZBQSA-N
MW945.13 g/mol
LogP9.49
Rot. Bonds16

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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 176806321) has the molecular formula C45H55F2N4O8PS3 and a molecular weight of 945.13 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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID176806321
Molecular FormulaC45H55F2N4O8PS3
Molecular Weight945.13 g/mol
Exact Mass944.29
IUPAC NameS-[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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
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)OCCSC(=O)C(C)(C)C)ccc5s4)C(=O)N32)C[C@@H]1c1ccccc1
InChIInChI=1S/C45H55F2N4O8PS3/c1-6-12-39(52)61-23-21-58-60(57,59-22-24-62-43(56)44(2,3)4)45(46,47)31-17-20-37-30(25-31)26-38(63-37)40(53)49-34-16-11-10-15-32-18-19-36(51(32)41(34)54)42(55)50-27-33(35(28-50)48-5)29-13-8-7-9-14-29/h7-9,13-14,17,20,25-26,32-36H,6,10-12,15-16,18-19,21-24,27-28H2,1-4H3,(H,49,53)/t32-,33+,34-,35-,36-,60?/m0/s1
InChIKeyDYMFOQFWHQQDGV-FSIGZZBQSA-N
XLogP9.49
TPSA143.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.13
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze 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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate with MolForge

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Related Compounds

S-[2-[[[2-[[(3S,6S,10aS)-3-[(3S,4R)-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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] butanethioate
CID 176805960
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
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]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
CID 176805997
[[[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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 176805983
S-[2-[[[2-[[(3S,6S,10aS)-3-[3-[(N,S-dimethylsulfonimidoyl)methyl]-3-methoxyazetidine-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]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 176806376
S-[2-[2-benzoylsulfanylethoxy-[difluoro-[2-[[(3S,6S)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphoryl]oxyethyl] benzenecarbothioate
CID 176806278
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
S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-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]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
CID 168981424
S-[2-[[[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[2-(2-methylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2-methylpropanethioate
CID 176805940
S-[2-[[difluoro-[2-[[(1R,3R,5S,10S)-10-(3-imidazol-1-ylazetidine-1-carbonyl)-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 169219422
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
S-[2-[[difluoro-[2-[[(1R,3S,5R,10S)-10-(3-imidazol-1-ylazetidine-1-carbonyl)-4-methylidene-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 169219248

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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 176806321) 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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate 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)OCCSC(=O)C(C)(C)C)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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is DYMFOQFWHQQDGV-FSIGZZBQSA-N. The full InChI is InChI=1S/C45H55F2N4O8PS3/c1-6-12-39(52)61-23-21-58-60(57,59-22-24-62-43(56)44(2,3)4)45(46,47)31-17-20-37-30(25-31)26-38(63-37)40(53)49-34-16-11-10-15-32-18-19-36(51(32)41(34)54)42(55)50-27-33(35(28-50)48-5)29-13-8-7-9-14-29/h7-9,13-14,17,20,25-26,32-36H,6,10-12,15-16,18-19,21-24,27-28H2,1-4H3,(H,49,53)/t32-,33+,34-,35-,36-,60?/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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 945.13 g/mol, XLogP of 9.49, 16 rotatable bonds, 1 hydrogen bond donors, and 11 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]-(2-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 176806321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).