[[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C46H55F2N4O10P — CID 168981482

IUPAC[[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5CC(c6ccccc6)[C@@H](C#N)C5)N4C3=O)cc2c1
InChIInChI=1S/C46H55F2N4O10P/c1-44(2,3)42(56)59-27-61-63(58,62-28-60-43(57)45(4,5)6)46(47,48)34-19-18-29-16-17-31(22-32(29)23-34)39(53)50-37-15-11-10-14-35-20-21-38(52(35)40(37)54)41(55)51-25-33(24-49)36(26-51)30-12-8-7-9-13-30/h7-9,12-13,16-19,22-23,33,35-38H,10-11,14-15,20-21,25-28H2,1-6H3,(H,50,53)/t33-,35-,36?,37-,38-/m0/s1
InChIKeyJYFKJJUHQBNOBH-ZUVHXVMASA-N
MW892.93 g/mol
LogP8.01
Rot. Bonds12

About [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 168981482) has the molecular formula C46H55F2N4O10P and a molecular weight of 892.93 g/mol. Its IUPAC name is [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID168981482
Molecular FormulaC46H55F2N4O10P
Molecular Weight892.93 g/mol
Exact Mass892.36
IUPAC Name[[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5CC(c6ccccc6)[C@@H](C#N)C5)N4C3=O)cc2c1
InChIInChI=1S/C46H55F2N4O10P/c1-44(2,3)42(56)59-27-61-63(58,62-28-60-43(57)45(4,5)6)46(47,48)34-19-18-29-16-17-31(22-32(29)23-34)39(53)50-37-15-11-10-14-35-20-21-38(52(35)40(37)54)41(55)51-25-33(24-49)36(26-51)30-12-8-7-9-13-30/h7-9,12-13,16-19,22-23,33,35-38H,10-11,14-15,20-21,25-28H2,1-6H3,(H,50,53)/t33-,35-,36?,37-,38-/m0/s1
InChIKeyJYFKJJUHQBNOBH-ZUVHXVMASA-N
XLogP8.01
TPSA181.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.93
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 168981482) is [[[7-[[(3S,6S,10aS)-3-[(3R)-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]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-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(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)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5CC(c6ccccc6)[C@@H](C#N)C5)N4C3=O)cc2c1.
What is the InChIKey of [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is JYFKJJUHQBNOBH-ZUVHXVMASA-N. The full InChI is InChI=1S/C46H55F2N4O10P/c1-44(2,3)42(56)59-27-61-63(58,62-28-60-43(57)45(4,5)6)46(47,48)34-19-18-29-16-17-31(22-32(29)23-34)39(53)50-37-15-11-10-14-35-20-21-38(52(35)40(37)54)41(55)51-25-33(24-49)36(26-51)30-12-8-7-9-13-30/h7-9,12-13,16-19,22-23,33,35-38H,10-11,14-15,20-21,25-28H2,1-6H3,(H,50,53)/t33-,35-,36?,37-,38-/m0/s1.
What are the key properties of [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 892.93 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[[7-[[(3S,6S,10aS)-3-[(3R)-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]naphthalen-2-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 168981482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).