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

C43H54F2N5O8PS3 — CID 169219248

IUPACS-[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
SMILESC=C1[C@H]2C[C@H]3CC[C@@H](C(=O)N4CC(n5ccnc5)C4)N3C(=O)C(NC(=O)c3cc4cc(C(F)(F)P(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)ccc4s3)C[C@@H]12
InChIInChI=1S/C43H54F2N5O8PS3/c1-25-30-20-28-9-10-33(38(53)49-22-29(23-49)48-13-12-46-24-48)50(28)37(52)32(21-31(25)30)47-36(51)35-19-26-18-27(8-11-34(26)62-35)43(44,45)59(56,57-14-16-60-39(54)41(2,3)4)58-15-17-61-40(55)42(5,6)7/h8,11-13,18-19,24,28-33H,1,9-10,14-17,20-23H2,2-7H3,(H,47,51)/t28-,30-,31+,32?,33+/m1/s1
InChIKeyLTYCHXVSTSFRQT-NRXBSMDTSA-N
MW934.10 g/mol
LogP8.12
Rot. Bonds14

About 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

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 (PubChem CID 169219248) has the molecular formula C43H54F2N5O8PS3 and a molecular weight of 934.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID169219248
Molecular FormulaC43H54F2N5O8PS3
Molecular Weight934.10 g/mol
Exact Mass933.28
IUPAC NameS-[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
SMILESC=C1[C@H]2C[C@H]3CC[C@@H](C(=O)N4CC(n5ccnc5)C4)N3C(=O)C(NC(=O)c3cc4cc(C(F)(F)P(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)ccc4s3)C[C@@H]12
InChIInChI=1S/C43H54F2N5O8PS3/c1-25-30-20-28-9-10-33(38(53)49-22-29(23-49)48-13-12-46-24-48)50(28)37(52)32(21-31(25)30)47-36(51)35-19-26-18-27(8-11-34(26)62-35)43(44,45)59(56,57-14-16-60-39(54)41(2,3)4)58-15-17-61-40(55)42(5,6)7/h8,11-13,18-19,24,28-33H,1,9-10,14-17,20-23H2,2-7H3,(H,47,51)/t28-,30-,31+,32?,33+/m1/s1
InChIKeyLTYCHXVSTSFRQT-NRXBSMDTSA-N
XLogP8.12
TPSA157.21 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.10
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[[difluoro-[2-[[(1R,3S,5R,7S,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-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 169218967
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
[[2-[[(4S,7S,11aS)-4-(3-imidazol-1-ylazetidine-1-carbonyl)-6-oxo-1,2,3,4,7,8,9,10,11,11a-decahydropyrido[1,2-a]azocin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170032175
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-[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,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-[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-[[(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
[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807478
tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate
CID 176807739
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[C@H]2C[C@H]3CC[C@@H](C(=O)N4CC(n5ccnc5)C4)N3C(=O)C(NC(=O)c3cc4cc(C(F)(F)P(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)ccc4s3)C[C@@H]12.
What is the InChIKey of 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?
The InChIKey is LTYCHXVSTSFRQT-NRXBSMDTSA-N. The full InChI is InChI=1S/C43H54F2N5O8PS3/c1-25-30-20-28-9-10-33(38(53)49-22-29(23-49)48-13-12-46-24-48)50(28)37(52)32(21-31(25)30)47-36(51)35-19-26-18-27(8-11-34(26)62-35)43(44,45)59(56,57-14-16-60-39(54)41(2,3)4)58-15-17-61-40(55)42(5,6)7/h8,11-13,18-19,24,28-33H,1,9-10,14-17,20-23H2,2-7H3,(H,47,51)/t28-,30-,31+,32?,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 934.10 g/mol, XLogP of 8.12, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169219248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).