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

C44H52F2N5O8PS3 — CID 169219010

IUPACS-[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
SMILESCC(C)CC(=O)SCCOP(=O)(OCCSC(=O)CC(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@H]4C#C[C@H]4C[C@H]4CC[C@@H](C(=O)N5CC(c6ncccn6)C5)N4C3=O)cc2c1
InChIInChI=1S/C44H52F2N5O8PS3/c1-26(2)18-38(52)61-16-14-58-60(57,59-15-17-62-39(53)19-27(3)4)44(45,46)32-8-11-36-30(20-32)23-37(63-36)41(54)49-34-22-29-7-6-28(29)21-33-9-10-35(51(33)42(34)55)43(56)50-24-31(25-50)40-47-12-5-13-48-40/h5,8,11-13,20,23,26-29,31,33-35H,9-10,14-19,21-22,24-25H2,1-4H3,(H,49,54)/t28-,29+,33+,34-,35-/m0/s1
InChIKeyDKCBRVFNYVEXOS-KNTCAINOSA-N
MW944.10 g/mol
LogP7.71
Rot. Bonds18

About 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

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 (PubChem CID 169219010) has the molecular formula C44H52F2N5O8PS3 and a molecular weight of 944.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[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
PubChem CID169219010
Molecular FormulaC44H52F2N5O8PS3
Molecular Weight944.10 g/mol
Exact Mass943.27
IUPAC NameS-[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
SMILESCC(C)CC(=O)SCCOP(=O)(OCCSC(=O)CC(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@H]4C#C[C@H]4C[C@H]4CC[C@@H](C(=O)N5CC(c6ncccn6)C5)N4C3=O)cc2c1
InChIInChI=1S/C44H52F2N5O8PS3/c1-26(2)18-38(52)61-16-14-58-60(57,59-15-17-62-39(53)19-27(3)4)44(45,46)32-8-11-36-30(20-32)23-37(63-36)41(54)49-34-22-29-7-6-28(29)21-33-9-10-35(51(33)42(34)55)43(56)50-24-31(25-50)40-47-12-5-13-48-40/h5,8,11-13,20,23,26-29,31,33-35H,9-10,14-19,21-22,24-25H2,1-4H3,(H,49,54)/t28-,29+,33+,34-,35-/m0/s1
InChIKeyDKCBRVFNYVEXOS-KNTCAINOSA-N
XLogP7.71
TPSA165.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.10
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 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-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
CID 176805997
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-[[[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-[[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-[[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
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-[(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
[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807783
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
N-[[(9aS)-5-oxo-3-(3-pyrimidin-2-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]methyl]-5-(1,1-difluoroethyl)-1-benzothiophene-2-carboxamide
CID 170031850
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)SCCOP(=O)(OCCSC(=O)CC(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@H]4C#C[C@H]4C[C@H]4CC[C@@H](C(=O)N5CC(c6ncccn6)C5)N4C3=O)cc2c1.
What is the InChIKey of 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?
The InChIKey is DKCBRVFNYVEXOS-KNTCAINOSA-N. The full InChI is InChI=1S/C44H52F2N5O8PS3/c1-26(2)18-38(52)61-16-14-58-60(57,59-15-17-62-39(53)19-27(3)4)44(45,46)32-8-11-36-30(20-32)23-37(63-36)41(54)49-34-22-29-7-6-28(29)21-33-9-10-35(51(33)42(34)55)43(56)50-24-31(25-50)40-47-12-5-13-48-40/h5,8,11-13,20,23,26-29,31,33-35H,9-10,14-19,21-22,24-25H2,1-4H3,(H,49,54)/t28-,29+,33+,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 944.10 g/mol, XLogP of 7.71, 18 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,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 is sourced from PubChem (CID 169219010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).