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

C40H49F2N4O8PS3 — CID 176805940

About 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

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 (PubChem CID 176805940) has the molecular formula C40H49F2N4O8PS3 and a molecular weight of 879.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176805940
• Molecular Formula: C40H49F2N4O8PS3
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.24
• IUPAC Name: 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
• SMILES: CC(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C40H49F2N4O8PS3/c1-24(2)38(50)56-17-15-53-55(52,54-16-18-57-39(51)25(3)4)40(41,42)29-10-13-33-27(19-29)20-34(58-33)35(47)44-31-9-5-8-30-11-12-32(46(30)36(31)48)37(49)45-22-28(23-45)26-7-6-14-43-21-26/h6-7,10,13-14,19-21,24-25,28,30-32H,5,8-9,11-12,15-18,22-23H2,1-4H3,(H,44,47)/t30-,31-,32-/m0/s1
• InChIKey: SCPOHJLTDQHEJD-CPCREDONSA-N
• XLogP: 7.67
• TPSA: 152.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[[[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1.

What is the InChIKey of 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?

The InChIKey is SCPOHJLTDQHEJD-CPCREDONSA-N. The full InChI is InChI=1S/C40H49F2N4O8PS3/c1-24(2)38(50)56-17-15-53-55(52,54-16-18-57-39(51)25(3)4)40(41,42)29-10-13-33-27(19-29)20-34(58-33)35(47)44-31-9-5-8-30-11-12-32(46(30)36(31)48)37(49)45-22-28(23-45)26-7-6-14-43-21-26/h6-7,10,13-14,19-21,24-25,28,30-32H,5,8-9,11-12,15-18,22-23H2,1-4H3,(H,44,47)/t30-,31-,32-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 879.02 g/mol, XLogP of 7.67, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176805940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).