[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C27H32F2N3O8PS2 — CID 176807478

IUPAC[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESCS(=O)(=O)CC1CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]4C[C@@H]4C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C27H32F2N3O8PS2/c1-43(39,40)13-14-11-31(12-14)26(35)21-4-3-19-8-15-6-16(15)9-20(25(34)32(19)21)30-24(33)23-10-17-7-18(2-5-22(17)42-23)27(28,29)41(36,37)38/h2,5,7,10,14-16,19-21H,3-4,6,8-9,11-13H2,1H3,(H,30,33)(H2,36,37,38)/t15-,16+,19+,20-,21-/m0/s1
InChIKeyOQLKZYCKZACXDZ-GTKPJJQQSA-N
MW659.67 g/mol
LogP2.52
Rot. Bonds7

About [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 176807478) has the molecular formula C27H32F2N3O8PS2 and a molecular weight of 659.67 g/mol. Its IUPAC name is [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
PubChem CID176807478
Molecular FormulaC27H32F2N3O8PS2
Molecular Weight659.67 g/mol
Exact Mass659.13
IUPAC Name[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESCS(=O)(=O)CC1CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]4C[C@@H]4C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1
InChIInChI=1S/C27H32F2N3O8PS2/c1-43(39,40)13-14-11-31(12-14)26(35)21-4-3-19-8-15-6-16(15)9-20(25(34)32(19)21)30-24(33)23-10-17-7-18(2-5-22(17)42-23)27(28,29)41(36,37)38/h2,5,7,10,14-16,19-21H,3-4,6,8-9,11-13H2,1H3,(H,30,33)(H2,36,37,38)/t15-,16+,19+,20-,21-/m0/s1
InChIKeyOQLKZYCKZACXDZ-GTKPJJQQSA-N
XLogP2.52
TPSA161.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.67
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid with MolForge

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Related Compounds

[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(2-methyl-3-pyridinyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807783
[difluoro-[2-[[(1R,3R,5S,10S)-10-[3-[(2S)-2-methylmorpholine-4-carbonyl]azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169218896
[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methoxymethyl)-3-phenylazetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807862
[difluoro-[2-[[(1R,3R,5S,10S)-10-[(3S)-3-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169219094
[[2-[[(1R,3R,5S,7S,10S)-10-[[(3S,4S)-1-acetyl-4-hydroxypyrrolidin-3-yl]carbamoyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169219008
[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-(1-pyridin-3-ylazetidine-3-carbonyl)-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 176807530
[difluoro-[2-[[(1R,3S,5R,7S,10S)-8-oxo-10-[(4-phenylphenyl)carbamoyl]-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 170168171
[[2-[[(3S,6S,8Z,10aS)-3-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-5-oxo-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176805579
[[2-[[(1R,3R,5S,7S,10S)-4,4-difluoro-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176807505
[[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
tert-butyl [[difluoro-[2-[[(1R,3R,5S,7S,10S)-10-[3-(morpholine-4-carbonyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]-[(2-methylpropan-2-yl)oxycarbonyloxymethoxy]phosphoryl]oxymethyl carbonate
CID 176807739
[[2-[[(3S,6S,8S,10aR)-8-butoxy-3-[3-(morpholine-4-carbonyl)azetidine-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]phosphonic acid
CID 176806433

Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 176807478) is [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is CS(=O)(=O)CC1CN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]4C[C@@H]4C[C@H](NC(=O)c4cc5cc(C(F)(F)P(=O)(O)O)ccc5s4)C(=O)N32)C1.
What is the InChIKey of [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is OQLKZYCKZACXDZ-GTKPJJQQSA-N. The full InChI is InChI=1S/C27H32F2N3O8PS2/c1-43(39,40)13-14-11-31(12-14)26(35)21-4-3-19-8-15-6-16(15)9-20(25(34)32(19)21)30-24(33)23-10-17-7-18(2-5-22(17)42-23)27(28,29)41(36,37)38/h2,5,7,10,14-16,19-21H,3-4,6,8-9,11-13H2,1H3,(H,30,33)(H2,36,37,38)/t15-,16+,19+,20-,21-/m0/s1.
What are the key properties of [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
[difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 659.67 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-[[(1R,3S,5R,7S,10S)-10-[3-(methylsulfonylmethyl)azetidine-1-carbonyl]-8-oxo-9-azatricyclo[7.3.0.03,5]dodecan-7-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 176807478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).