[[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

C40H50F2N5O10PS — CID 169218967

About [[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

[[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 (PubChem CID 169218967) has the molecular formula C40H50F2N5O10PS and a molecular weight of 861.90 g/mol. Its IUPAC name is [[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.

Molecular Properties

• Compound Name: [[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
• PubChem CID: 169218967
• Molecular Formula: C40H50F2N5O10PS
• Molecular Weight: 861.90 g/mol
• Exact Mass: 861.30
• IUPAC Name: [[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
• SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@H]4C[C@H]4C[C@H]4CC[C@@H](C(=O)N5CC(n6ccnc6)C5)N4C3=O)cc2c1
• InChI: InChI=1S/C40H50F2N5O10PS/c1-38(2,3)36(51)54-21-56-58(53,57-22-55-37(52)39(4,5)6)40(41,42)26-7-10-31-25(14-26)17-32(59-31)33(48)44-29-16-24-13-23(24)15-27-8-9-30(47(27)34(29)49)35(50)46-18-28(19-46)45-12-11-43-20-45/h7,10-12,14,17,20,23-24,27-30H,8-9,13,15-16,18-19,21-22H2,1-6H3,(H,44,48)/t23-,24+,27+,29-,30-/m0/s1
• InChIKey: GBBWDMNVDLHBNE-KRWCHEGISA-N
• XLogP: 6.44
• TPSA: 175.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.90
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[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?

The IUPAC name of [[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) is [[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.

What is the SMILES notation for [[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?

The canonical SMILES for [[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 is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)c1ccc2sc(C(=O)N[C@H]3C[C@H]4C[C@H]4C[C@H]4CC[C@@H](C(=O)N5CC(n6ccnc6)C5)N4C3=O)cc2c1.

What is the InChIKey of [[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?

The InChIKey is GBBWDMNVDLHBNE-KRWCHEGISA-N. The full InChI is InChI=1S/C40H50F2N5O10PS/c1-38(2,3)36(51)54-21-56-58(53,57-22-55-37(52)39(4,5)6)40(41,42)26-7-10-31-25(14-26)17-32(59-31)33(48)44-29-16-24-13-23(24)15-27-8-9-30(47(27)34(29)49)35(50)46-18-28(19-46)45-12-11-43-20-45/h7,10-12,14,17,20,23-24,27-30H,8-9,13,15-16,18-19,21-22H2,1-6H3,(H,44,48)/t23-,24+,27+,29-,30-/m0/s1.

What are the key properties of [[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?

[[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 has a molecular weight of 861.90 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[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 is sourced from PubChem (CID 169218967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).