[[[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

C47H54F2N5O11P — CID 176805370

IUPAC[[[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
SMILES[C-]#[N+][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)C[C@@]12C(=O)Nc1ccccc12
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)31-19-18-28-16-17-29(22-30(28)23-31)38(55)51-35-15-10-8-12-32-20-21-36(54(32)39(35)56)40(57)53-24-37(50-7)46(25-53)33-13-9-11-14-34(33)52-41(46)58/h9,11,13-14,16-19,22-23,32,35-37H,8,10,12,15,20-21,24-27H2,1-6H3,(H,51,55)(H,52,58)/t32-,35-,36-,37+,46-/m0/s1
InChIKeyXIXIHDJWJASZEQ-PVXYTUDFSA-N
MW933.94 g/mol
LogP7.26
Rot. Bonds11

About [[[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

[[[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 (PubChem CID 176805370) has the molecular formula C47H54F2N5O11P and a molecular weight of 933.94 g/mol. Its IUPAC name is [[[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.

Molecular Properties

Compound Name[[[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
PubChem CID176805370
Molecular FormulaC47H54F2N5O11P
Molecular Weight933.94 g/mol
Exact Mass933.35
IUPAC Name[[[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
SMILES[C-]#[N+][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)C[C@@]12C(=O)Nc1ccccc12
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)31-19-18-28-16-17-29(22-30(28)23-31)38(55)51-35-15-10-8-12-32-20-21-36(54(32)39(35)56)40(57)53-24-37(50-7)46(25-53)33-13-9-11-14-34(33)52-41(46)58/h9,11,13-14,16-19,22-23,32,35-37H,8,10,12,15,20-21,24-27H2,1-6H3,(H,51,55)(H,52,58)/t32-,35-,36-,37+,46-/m0/s1
InChIKeyXIXIHDJWJASZEQ-PVXYTUDFSA-N
XLogP7.26
TPSA191.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.94
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[[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 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,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
[[[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,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
[[[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
[[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,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-butanoylsulfanylethoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 176806321
S-[2-[[[2-[[(3S,6S,10aS)-3-[(3S,4R)-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-butanoylsulfanylethoxy)phosphoryl]oxyethyl] butanethioate
CID 176805960
S-[2-[[[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-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
CID 176805997
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
[[[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

Frequently Asked Questions

What is the IUPAC name of [[[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?
The IUPAC name of [[[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) is [[[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.
What is the SMILES notation for [[[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?
The canonical SMILES for [[[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 is [C-]#[N+][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)C[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of [[[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?
The InChIKey is XIXIHDJWJASZEQ-PVXYTUDFSA-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)31-19-18-28-16-17-29(22-30(28)23-31)38(55)51-35-15-10-8-12-32-20-21-36(54(32)39(35)56)40(57)53-24-37(50-7)46(25-53)33-13-9-11-14-34(33)52-41(46)58/h9,11,13-14,16-19,22-23,32,35-37H,8,10,12,15,20-21,24-27H2,1-6H3,(H,51,55)(H,52,58)/t32-,35-,36-,37+,46-/m0/s1.
What are the key properties of [[[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?
[[[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 has a molecular weight of 933.94 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[[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 is sourced from PubChem (CID 176805370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).