[[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C34H49F2N2O9PS — CID 169218995

IUPAC[[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)[C@@H](C)C[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc2s1)C(=O)N1CCCC1
InChIInChI=1S/C34H49F2N2O9PS/c1-21(2)22(3)16-25(29(40)38-14-10-11-15-38)37-28(39)27-18-23-17-24(12-13-26(23)49-27)34(35,36)48(43,46-19-44-30(41)32(4,5)6)47-20-45-31(42)33(7,8)9/h12-13,17-18,21-22,25H,10-11,14-16,19-20H2,1-9H3,(H,37,39)/t22-,25-/m0/s1
InChIKeyFHEIXVGRSAALPP-DHLKQENFSA-N
MW730.81 g/mol
LogP7.67
Rot. Bonds14

About [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 169218995) has the molecular formula C34H49F2N2O9PS and a molecular weight of 730.81 g/mol. Its IUPAC name is [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID169218995
Molecular FormulaC34H49F2N2O9PS
Molecular Weight730.81 g/mol
Exact Mass730.29
IUPAC Name[[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)[C@@H](C)C[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc2s1)C(=O)N1CCCC1
InChIInChI=1S/C34H49F2N2O9PS/c1-21(2)22(3)16-25(29(40)38-14-10-11-15-38)37-28(39)27-18-23-17-24(12-13-26(23)49-27)34(35,36)48(43,46-19-44-30(41)32(4,5)6)47-20-45-31(42)33(7,8)9/h12-13,17-18,21-22,25H,10-11,14-16,19-20H2,1-9H3,(H,37,39)/t22-,25-/m0/s1
InChIKeyFHEIXVGRSAALPP-DHLKQENFSA-N
XLogP7.67
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[[[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
3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;4-tert-butyl-N,N-dimethylaniline;[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(2,2-dimethylpropoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;formaldehyde;formic acid
CID 169170771
[[[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-[[(2S)-3-acetamido-3-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170209759
[[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
[[[2-[[(5S,8S)-3-acetyl-8-(cinnolin-6-ylcarbamoyl)-10a-methyl-6-oxo-2,4,5,8,9,10-hexahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 169170547
[[2-[[(2S)-1-[(3S)-3-(2-ethoxy-2-oxoethoxy)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170209523
N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44529898
[[difluoro-[2-(methylcarbamoyl)-1-benzothiophen-5-yl]methyl]-(methoxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;ethane;propan-2-yl formate
CID 169170745
N-[(2R)-1-[4-[(2R)-2-amino-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 167845142
[(2S)-1-[4-[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 69276327
[[2-[[(2S)-1-[(2S)-2-[ethyl-(5-phenyl-1,3-thiazol-2-yl)carbamoyl]azepan-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067220

Frequently Asked Questions

What is the IUPAC name of [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 169218995) is [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)[C@@H](C)C[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc2s1)C(=O)N1CCCC1.
What is the InChIKey of [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is FHEIXVGRSAALPP-DHLKQENFSA-N. The full InChI is InChI=1S/C34H49F2N2O9PS/c1-21(2)22(3)16-25(29(40)38-14-10-11-15-38)37-28(39)27-18-23-17-24(12-13-26(23)49-27)34(35,36)48(43,46-19-44-30(41)32(4,5)6)47-20-45-31(42)33(7,8)9/h12-13,17-18,21-22,25H,10-11,14-16,19-20H2,1-9H3,(H,37,39)/t22-,25-/m0/s1.
What are the key properties of [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 730.81 g/mol, XLogP of 7.67, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[[(2S,4S)-4,5-dimethyl-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169218995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).