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

C31H36F2N3O6PS — CID 169067004

IUPAC[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpyrrolidine-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)N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H36F2N3O6PS/c1-30(2,3)26(34-27(37)25-17-21-16-22(11-12-24(21)44-25)31(32,33)43(40,41)42)29(39)36-14-7-10-23(36)28(38)35-15-13-20(18-35)19-8-5-4-6-9-19/h4-6,8-9,11-12,16-17,20,23,26H,7,10,13-15,18H2,1-3H3,(H,34,37)(H2,40,41,42)/t20-,23+,26-/m1/s1
InChIKeyLKPPJLGXLLPHKQ-UVWWXKGLSA-N
MW647.68 g/mol
LogP5.28
Rot. Bonds7

About [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpyrrolidine-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-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067004) has the molecular formula C31H36F2N3O6PS and a molecular weight of 647.68 g/mol. Its IUPAC name is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpyrrolidine-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-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067004
Molecular FormulaC31H36F2N3O6PS
Molecular Weight647.68 g/mol
Exact Mass647.20
IUPAC Name[[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpyrrolidine-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)N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C31H36F2N3O6PS/c1-30(2,3)26(34-27(37)25-17-21-16-22(11-12-24(21)44-25)31(32,33)43(40,41)42)29(39)36-14-7-10-23(36)28(38)35-15-13-20(18-35)19-8-5-4-6-9-19/h4-6,8-9,11-12,16-17,20,23,26H,7,10,13-15,18H2,1-3H3,(H,34,37)(H2,40,41,42)/t20-,23+,26-/m1/s1
InChIKeyLKPPJLGXLLPHKQ-UVWWXKGLSA-N
XLogP5.28
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 55.28
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-phenylpyrrolidine-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-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067004) is [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpyrrolidine-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-phenylpyrrolidine-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-phenylpyrrolidine-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)N1CC[C@@H](c2ccccc2)C1.
What is the InChIKey of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is LKPPJLGXLLPHKQ-UVWWXKGLSA-N. The full InChI is InChI=1S/C31H36F2N3O6PS/c1-30(2,3)26(34-27(37)25-17-21-16-22(11-12-24(21)44-25)31(32,33)43(40,41)42)29(39)36-14-7-10-23(36)28(38)35-15-13-20(18-35)19-8-5-4-6-9-19/h4-6,8-9,11-12,16-17,20,23,26H,7,10,13-15,18H2,1-3H3,(H,34,37)(H2,40,41,42)/t20-,23+,26-/m1/s1.
What are the key properties of [[2-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[(3S)-3-phenylpyrrolidine-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-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 647.68 g/mol, XLogP of 5.28, 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-phenylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).