[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C32H38F2N3O6PS — CID 169067227

IUPAC[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H38F2N3O6PS/c1-31(2,3)27(35-28(38)26-18-22-17-23(13-14-25(22)45-26)32(33,34)44(41,42)43)30(40)37-16-8-12-24(37)29(39)36-15-7-11-21(19-36)20-9-5-4-6-10-20/h4-6,9-10,13-14,17-18,21,24,27H,7-8,11-12,15-16,19H2,1-3H3,(H,35,38)(H2,41,42,43)/t21-,24+,27-/m1/s1
InChIKeyXJMPZQXGQKJTAV-SSEPRJSISA-N
MW661.71 g/mol
LogP5.67
Rot. Bonds7

About [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067227) has the molecular formula C32H38F2N3O6PS and a molecular weight of 661.71 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067227
Molecular FormulaC32H38F2N3O6PS
Molecular Weight661.71 g/mol
Exact Mass661.22
IUPAC Name[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H38F2N3O6PS/c1-31(2,3)27(35-28(38)26-18-22-17-23(13-14-25(22)45-26)32(33,34)44(41,42)43)30(40)37-16-8-12-24(37)29(39)36-15-7-11-21(19-36)20-9-5-4-6-10-20/h4-6,9-10,13-14,17-18,21,24,27H,7-8,11-12,15-16,19H2,1-3H3,(H,35,38)(H2,41,42,43)/t21-,24+,27-/m1/s1
InChIKeyXJMPZQXGQKJTAV-SSEPRJSISA-N
XLogP5.67
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067227) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](c2ccccc2)C1.
What is the InChIKey of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is XJMPZQXGQKJTAV-SSEPRJSISA-N. The full InChI is InChI=1S/C32H38F2N3O6PS/c1-31(2,3)27(35-28(38)26-18-22-17-23(13-14-25(22)45-26)32(33,34)44(41,42)43)30(40)37-16-8-12-24(37)29(39)36-15-7-11-21(19-36)20-9-5-4-6-10-20/h4-6,9-10,13-14,17-18,21,24,27H,7-8,11-12,15-16,19H2,1-3H3,(H,35,38)(H2,41,42,43)/t21-,24+,27-/m1/s1.
What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 661.71 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).