S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate

C48H61F2N4O9PS2 — CID 168980890

IUPACS-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
SMILESCC(C)CC(=O)SCCOP(=O)(OCCSC(=O)CC(C)C)C(F)(F)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5CC(c6cc[nH]c(=O)c6)CC56CC6)N4C3=O)cc2c1
InChIInChI=1S/C48H61F2N4O9PS2/c1-30(2)23-42(56)65-21-19-62-64(61,63-20-22-66-43(57)24-31(3)4)48(49,50)37-12-11-32-9-10-34(25-35(32)26-37)44(58)52-39-8-6-5-7-38-13-14-40(54(38)45(39)59)46(60)53-29-36(28-47(53)16-17-47)33-15-18-51-41(55)27-33/h9-12,15,18,25-27,30-31,36,38-40H,5-8,13-14,16-17,19-24,28-29H2,1-4H3,(H,51,55)(H,52,58)/t36?,38-,39-,40-/m0/s1
InChIKeyXZLRMZNMCXPIBA-WQUIRMCJSA-N
MW971.14 g/mol
LogP9.00
Rot. Bonds18

About S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate

S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate (PubChem CID 168980890) has the molecular formula C48H61F2N4O9PS2 and a molecular weight of 971.14 g/mol. Its IUPAC name is S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate.

Molecular Properties

Compound NameS-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
PubChem CID168980890
Molecular FormulaC48H61F2N4O9PS2
Molecular Weight971.14 g/mol
Exact Mass970.36
IUPAC NameS-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
SMILESCC(C)CC(=O)SCCOP(=O)(OCCSC(=O)CC(C)C)C(F)(F)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5CC(c6cc[nH]c(=O)c6)CC56CC6)N4C3=O)cc2c1
InChIInChI=1S/C48H61F2N4O9PS2/c1-30(2)23-42(56)65-21-19-62-64(61,63-20-22-66-43(57)24-31(3)4)48(49,50)37-12-11-32-9-10-34(25-35(32)26-37)44(58)52-39-8-6-5-7-38-13-14-40(54(38)45(39)59)46(60)53-29-36(28-47(53)16-17-47)33-15-18-51-41(55)27-33/h9-12,15,18,25-27,30-31,36,38-40H,5-8,13-14,16-17,19-24,28-29H2,1-4H3,(H,51,55)(H,52,58)/t36?,38-,39-,40-/m0/s1
InChIKeyXZLRMZNMCXPIBA-WQUIRMCJSA-N
XLogP9.00
TPSA172.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.14
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate?
The IUPAC name of S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate (CID 168980890) is S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate.
What is the SMILES notation for S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate?
The canonical SMILES for S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate is CC(C)CC(=O)SCCOP(=O)(OCCSC(=O)CC(C)C)C(F)(F)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5CC(c6cc[nH]c(=O)c6)CC56CC6)N4C3=O)cc2c1.
What is the InChIKey of S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate?
The InChIKey is XZLRMZNMCXPIBA-WQUIRMCJSA-N. The full InChI is InChI=1S/C48H61F2N4O9PS2/c1-30(2)23-42(56)65-21-19-62-64(61,63-20-22-66-43(57)24-31(3)4)48(49,50)37-12-11-32-9-10-34(25-35(32)26-37)44(58)52-39-8-6-5-7-38-13-14-40(54(38)45(39)59)46(60)53-29-36(28-47(53)16-17-47)33-15-18-51-41(55)27-33/h9-12,15,18,25-27,30-31,36,38-40H,5-8,13-14,16-17,19-24,28-29H2,1-4H3,(H,51,55)(H,52,58)/t36?,38-,39-,40-/m0/s1.
What are the key properties of S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate?
S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate has a molecular weight of 971.14 g/mol, XLogP of 9.00, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[[7-[[(3S,6S,10aS)-5-oxo-3-[6-(2-oxo-1H-pyridin-4-yl)-4-azaspiro[2.4]heptane-4-carbonyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate is sourced from PubChem (CID 168980890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).