[[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

C28H33F2N4O8PS — CID 169219008

IUPAC[[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
SMILESCC(=O)N1C[C@H](NC(=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)[C@@H](O)C1
InChIInChI=1S/C28H33F2N4O8PS/c1-13(35)33-11-20(22(36)12-33)32-25(37)21-4-3-18-8-14-6-15(14)9-19(27(39)34(18)21)31-26(38)24-10-16-7-17(2-5-23(16)44-24)28(29,30)43(40,41)42/h2,5,7,10,14-15,18-22,36H,3-4,6,8-9,11-12H2,1H3,(H,31,38)(H,32,37)(H2,40,41,42)/t14-,15+,18-,19+,20+,21+,22+/m1/s1
InChIKeyDPTOMIUVIQJLLL-UVWNPLNQSA-N
MW654.63 g/mol
LogP1.72
Rot. Bonds6

About [[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

[[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 (PubChem CID 169219008) has the molecular formula C28H33F2N4O8PS and a molecular weight of 654.63 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID169219008
Molecular FormulaC28H33F2N4O8PS
Molecular Weight654.63 g/mol
Exact Mass654.17
IUPAC Name[[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
SMILESCC(=O)N1C[C@H](NC(=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)[C@@H](O)C1
InChIInChI=1S/C28H33F2N4O8PS/c1-13(35)33-11-20(22(36)12-33)32-25(37)21-4-3-18-8-14-6-15(14)9-19(27(39)34(18)21)31-26(38)24-10-16-7-17(2-5-23(16)44-24)28(29,30)43(40,41)42/h2,5,7,10,14-15,18-22,36H,3-4,6,8-9,11-12H2,1H3,(H,31,38)(H,32,37)(H2,40,41,42)/t14-,15+,18-,19+,20+,21+,22+/m1/s1
InChIKeyDPTOMIUVIQJLLL-UVWNPLNQSA-N
XLogP1.72
TPSA176.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.63
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(=O)N1C[C@H](NC(=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)[C@@H](O)C1.
What is the InChIKey of [[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?
The InChIKey is DPTOMIUVIQJLLL-UVWNPLNQSA-N. The full InChI is InChI=1S/C28H33F2N4O8PS/c1-13(35)33-11-20(22(36)12-33)32-25(37)21-4-3-18-8-14-6-15(14)9-19(27(39)34(18)21)31-26(38)24-10-16-7-17(2-5-23(16)44-24)28(29,30)43(40,41)42/h2,5,7,10,14-15,18-22,36H,3-4,6,8-9,11-12H2,1H3,(H,31,38)(H,32,37)(H2,40,41,42)/t14-,15+,18-,19+,20+,21+,22+/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 654.63 g/mol, XLogP of 1.72, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 169219008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).