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

C42H54F2N5O8PS3 — CID 169219422

About 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

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 (PubChem CID 169219422) has the molecular formula C42H54F2N5O8PS3 and a molecular weight of 922.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 169219422
• Molecular Formula: C42H54F2N5O8PS3
• Molecular Weight: 922.09 g/mol
• Exact Mass: 921.28
• IUPAC Name: 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
• SMILES: CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)C(F)(F)c1ccc2sc(C(=O)NC3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(n6ccnc6)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C42H54F2N5O8PS3/c1-40(2,3)38(53)59-15-13-56-58(55,57-14-16-60-39(54)41(4,5)6)42(43,44)28-7-10-33-27(18-28)21-34(61-33)35(50)46-31-20-26-17-25(26)19-29-8-9-32(49(29)36(31)51)37(52)48-22-30(23-48)47-12-11-45-24-47/h7,10-12,18,21,24-26,29-32H,8-9,13-17,19-20,22-23H2,1-6H3,(H,46,50)/t25-,26+,29-,31?,32+/m1/s1
• InChIKey: XROVOCKDWUZOQL-ZKLFOJNNSA-N
• XLogP: 7.96
• TPSA: 157.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.09
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)C(F)(F)c1ccc2sc(C(=O)NC3C[C@@H]4C[C@@H]4C[C@H]4CC[C@@H](C(=O)N5CC(n6ccnc6)C5)N4C3=O)cc2c1.

What is the InChIKey of 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?

The InChIKey is XROVOCKDWUZOQL-ZKLFOJNNSA-N. The full InChI is InChI=1S/C42H54F2N5O8PS3/c1-40(2,3)38(53)59-15-13-56-58(55,57-14-16-60-39(54)41(4,5)6)42(43,44)28-7-10-33-27(18-28)21-34(61-33)35(50)46-31-20-26-17-25(26)19-29-8-9-32(49(29)36(31)51)37(52)48-22-30(23-48)47-12-11-45-24-47/h7,10-12,18,21,24-26,29-32H,8-9,13-17,19-20,22-23H2,1-6H3,(H,46,50)/t25-,26+,29-,31?,32+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 922.09 g/mol, XLogP of 7.96, 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,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 is sourced from PubChem (CID 169219422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).