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

C44H53F2N4O8PS3 — CID 176805960

IUPACS-[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
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)CCC)ccc5s4)C(=O)N32)C[C@H]1c1ccccc1
InChIInChI=1S/C44H53F2N4O8PS3/c1-4-11-39(51)60-23-21-57-59(56,58-22-24-61-40(52)12-5-2)44(45,46)31-17-20-37-30(25-31)26-38(62-37)41(53)48-34-16-10-9-15-32-18-19-36(50(32)42(34)54)43(55)49-27-33(35(28-49)47-3)29-13-7-6-8-14-29/h6-8,13-14,17,20,25-26,32-36H,4-5,9-12,15-16,18-19,21-24,27-28H2,1-2H3,(H,48,53)/t32-,33-,34-,35+,36-/m0/s1
InChIKeyLGDZCWAEIXJALN-XLIVJYPCSA-N
MW931.10 g/mol
LogP9.24
Rot. Bonds18

About 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

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 (PubChem CID 176805960) has the molecular formula C44H53F2N4O8PS3 and a molecular weight of 931.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID176805960
Molecular FormulaC44H53F2N4O8PS3
Molecular Weight931.10 g/mol
Exact Mass930.27
IUPAC NameS-[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
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)CCC)ccc5s4)C(=O)N32)C[C@H]1c1ccccc1
InChIInChI=1S/C44H53F2N4O8PS3/c1-4-11-39(51)60-23-21-57-59(56,58-22-24-61-40(52)12-5-2)44(45,46)31-17-20-37-30(25-31)26-38(62-37)41(53)48-34-16-10-9-15-32-18-19-36(50(32)42(34)54)43(55)49-27-33(35(28-49)47-3)29-13-7-6-8-14-29/h6-8,13-14,17,20,25-26,32-36H,4-5,9-12,15-16,18-19,21-24,27-28H2,1-2H3,(H,48,53)/t32-,33-,34-,35+,36-/m0/s1
InChIKeyLGDZCWAEIXJALN-XLIVJYPCSA-N
XLogP9.24
TPSA143.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.10
LogP ≤ 59.24
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-[(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 with MolForge

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Related Compounds

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
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-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
[[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R)-3-isocyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176768575
[[2-[[(3S,6S,11aS)-3-[(3R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 168980804
S-[2-[[difluoro-[2-[[(1R,3S,6R,8S,11S)-9-oxo-11-(3-pyrimidin-2-ylazetidine-1-carbonyl)-10-azatricyclo[8.3.0.03,6]tridec-4-yn-8-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
CID 169219010
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CCC)ccc5s4)C(=O)N32)C[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LGDZCWAEIXJALN-XLIVJYPCSA-N. The full InChI is InChI=1S/C44H53F2N4O8PS3/c1-4-11-39(51)60-23-21-57-59(56,58-22-24-61-40(52)12-5-2)44(45,46)31-17-20-37-30(25-31)26-38(62-37)41(53)48-34-16-10-9-15-32-18-19-36(50(32)42(34)54)43(55)49-27-33(35(28-49)47-3)29-13-7-6-8-14-29/h6-8,13-14,17,20,25-26,32-36H,4-5,9-12,15-16,18-19,21-24,27-28H2,1-2H3,(H,48,53)/t32-,33-,34-,35+,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 931.10 g/mol, XLogP of 9.24, 18 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-[(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 is sourced from PubChem (CID 176805960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).