[[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C46H58F2N3O10P — CID 170036104

About [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 170036104) has the molecular formula C46H58F2N3O10P and a molecular weight of 881.95 g/mol. Its IUPAC name is [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 170036104
• Molecular Formula: C46H58F2N3O10P
• Molecular Weight: 881.95 g/mol
• Exact Mass: 881.38
• IUPAC Name: [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc5c4)C(=O)N32)CC1c1ccccc1
• InChI: InChI=1S/C46H58F2N3O10P/c1-29-25-50(26-36(29)31-13-9-8-10-14-31)41(54)38-22-21-35-15-11-12-16-37(40(53)51(35)38)49-39(52)32-18-17-30-19-20-34(24-33(30)23-32)46(47,48)62(57,60-27-58-42(55)44(2,3)4)61-28-59-43(56)45(5,6)7/h8-10,13-14,17-20,23-24,29,35-38H,11-12,15-16,21-22,25-28H2,1-7H3,(H,49,52)/t29-,35-,36?,37-,38-/m0/s1
• InChIKey: REANETSEZJXYCU-HWVGCPJWSA-N
• XLogP: 8.50
• TPSA: 157.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.95
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 170036104) is [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is C[C@H]1CN(C(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc5c4)C(=O)N32)CC1c1ccccc1.

What is the InChIKey of [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is REANETSEZJXYCU-HWVGCPJWSA-N. The full InChI is InChI=1S/C46H58F2N3O10P/c1-29-25-50(26-36(29)31-13-9-8-10-14-31)41(54)38-22-21-35-15-11-12-16-37(40(53)51(35)38)49-39(52)32-18-17-30-19-20-34(24-33(30)23-32)46(47,48)62(57,60-27-58-42(55)44(2,3)4)61-28-59-43(56)45(5,6)7/h8-10,13-14,17-20,23-24,29,35-38H,11-12,15-16,21-22,25-28H2,1-7H3,(H,49,52)/t29-,35-,36?,37-,38-/m0/s1.

What are the key properties of [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 881.95 g/mol, XLogP of 8.50, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[[7-[[(3S,6S,10aS)-3-[(3R)-3-methyl-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170036104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).