[[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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

C47H54F2N5O11P — CID 170036068

IUPAC[[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](C#N)[C@@]6(C5)C(=O)Nc5ccccc56)N4C3=O)cc2c1
InChIInChI=1S/C47H54F2N5O11P/c1-44(2,3)42(59)62-26-64-66(61,65-27-63-43(60)45(4,5)6)47(48,49)31-18-17-28-15-16-29(21-30(28)22-31)38(55)51-36-14-9-7-11-33-19-20-37(54(33)39(36)56)40(57)53-24-32(23-50)46(25-53)34-12-8-10-13-35(34)52-41(46)58/h8,10,12-13,15-18,21-22,32-33,36-37H,7,9,11,14,19-20,24-27H2,1-6H3,(H,51,55)(H,52,58)/t32-,33+,36?,37+,46-/m1/s1
InChIKeyANCXNTOZRKBDRB-FSQVWSKKSA-N
MW933.94 g/mol
LogP7.11
Rot. Bonds11

About [[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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 170036068) has the molecular formula C47H54F2N5O11P and a molecular weight of 933.94 g/mol. Its IUPAC name is [[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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 CID170036068
Molecular FormulaC47H54F2N5O11P
Molecular Weight933.94 g/mol
Exact Mass933.35
IUPAC Name[[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](C#N)[C@@]6(C5)C(=O)Nc5ccccc56)N4C3=O)cc2c1
InChIInChI=1S/C47H54F2N5O11P/c1-44(2,3)42(59)62-26-64-66(61,65-27-63-43(60)45(4,5)6)47(48,49)31-18-17-28-15-16-29(21-30(28)22-31)38(55)51-36-14-9-7-11-33-19-20-37(54(33)39(36)56)40(57)53-24-32(23-50)46(25-53)34-12-8-10-13-35(34)52-41(46)58/h8,10,12-13,15-18,21-22,32-33,36-37H,7,9,11,14,19-20,24-27H2,1-6H3,(H,51,55)(H,52,58)/t32-,33+,36?,37+,46-/m1/s1
InChIKeyANCXNTOZRKBDRB-FSQVWSKKSA-N
XLogP7.11
TPSA210.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.94
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[[7-[[(3S,6S,10aS)-3-[(3R,4'S)-4'-isocyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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 176805370
[[[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
[[[2-[[(3S,6S,10aS)-3-[(3R,4R)-3-cyano-4-cyclohexylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 168982052
[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-isocyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 176805983
[[7-[[(3S,6S,10aS)-5-oxo-3-[3-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 176806007
[[7-[[(3S,6S,10aS)-3-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidine-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]phosphonic acid
CID 176805737
[[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
S-[2-[[[2-[[(3S,10aS)-3-[(3R,4S)-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]-1-benzothiophen-5-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxyethyl] 3-methylbutanethioate
CID 168980763
[[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 167710754
[[2-[[(3S,6S,11aS)-3-[(3R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 168980804
S-[2-[[[2-[[(3S,6S,10aS)-3-[3-[(N,S-dimethylsulfonimidoyl)methyl]-3-methoxyazetidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 176806376
S-[2-[[[2-[[(3S,6S,10aS)-3-[(3R,4S)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
CID 168981424

Frequently Asked Questions

What is the IUPAC name of [[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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 170036068) is [[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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)NC3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](C#N)[C@@]6(C5)C(=O)Nc5ccccc56)N4C3=O)cc2c1.
What is the InChIKey of [[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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 ANCXNTOZRKBDRB-FSQVWSKKSA-N. The full InChI is InChI=1S/C47H54F2N5O11P/c1-44(2,3)42(59)62-26-64-66(61,65-27-63-43(60)45(4,5)6)47(48,49)31-18-17-28-15-16-29(21-30(28)22-31)38(55)51-36-14-9-7-11-33-19-20-37(54(33)39(36)56)40(57)53-24-32(23-50)46(25-53)34-12-8-10-13-35(34)52-41(46)58/h8,10,12-13,15-18,21-22,32-33,36-37H,7,9,11,14,19-20,24-27H2,1-6H3,(H,51,55)(H,52,58)/t32-,33+,36?,37+,46-/m1/s1.
What are the key properties of [[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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 933.94 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[[7-[[(3S,10aS)-3-[(3R,4'S)-4'-cyano-2-oxospiro[1H-indole-3,3'-pyrrolidine]-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 170036068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).