[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C33H33F2N4O7PS — CID 169067044

IUPAC[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESO=C(N[C@@H](Cc1ccncc1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C33H33F2N4O7PS/c34-33(35,47(43,44)45)24-8-9-28-23(18-24)19-29(48-28)30(40)37-25(17-21-10-12-36-13-11-21)31(41)39-14-4-7-26(39)32(42)38-15-16-46-27(20-38)22-5-2-1-3-6-22/h1-3,5-6,8-13,18-19,25-27H,4,7,14-17,20H2,(H,37,40)(H2,43,44,45)/t25-,26-,27-/m0/s1
InChIKeyYCTSFFVVRYLCKU-QKDODKLFSA-N
MW698.69 g/mol
LogP4.46
Rot. Bonds9

About [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067044) has the molecular formula C33H33F2N4O7PS and a molecular weight of 698.69 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
PubChem CID169067044
Molecular FormulaC33H33F2N4O7PS
Molecular Weight698.69 g/mol
Exact Mass698.18
IUPAC Name[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESO=C(N[C@@H](Cc1ccncc1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIInChI=1S/C33H33F2N4O7PS/c34-33(35,47(43,44)45)24-8-9-28-23(18-24)19-29(48-28)30(40)37-25(17-21-10-12-36-13-11-21)31(41)39-14-4-7-26(39)32(42)38-15-16-46-27(20-38)22-5-2-1-3-6-22/h1-3,5-6,8-13,18-19,25-27H,4,7,14-17,20H2,(H,37,40)(H2,43,44,45)/t25-,26-,27-/m0/s1
InChIKeyYCTSFFVVRYLCKU-QKDODKLFSA-N
XLogP4.46
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.69
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[2-[[(2S)-3-(4-boronophenyl)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]propan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067161
[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]pent-4-yn-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169067158
[[2-[[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]ethyl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067280
[difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169067153
[[2-[[(2S)-1-[(2S)-2-(1-azaspiro[4.5]decane-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067119
[[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
[[2-[[(2S)-1-[(2S)-2-[(3aS,6aS)-1-pentanoyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067225
[[2-[[(3S,6S,10aS)-5-oxo-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-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 170032588
[[2-[[(2S)-1-[(2S)-2-[[5-(3-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067300
[[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
[[2-[[(5S,8S,10aR)-3-acetyl-6-oxo-8-[(3S)-3-(pyridin-4-ylmethyl)pyrrolidine-1-carbonyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176768594
[[2-[[(2S)-1-[(2S,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 178077551

Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067044) is [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is O=C(N[C@@H](Cc1ccncc1)C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1.
What is the InChIKey of [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is YCTSFFVVRYLCKU-QKDODKLFSA-N. The full InChI is InChI=1S/C33H33F2N4O7PS/c34-33(35,47(43,44)45)24-8-9-28-23(18-24)19-29(48-28)30(40)37-25(17-21-10-12-36-13-11-21)31(41)39-14-4-7-26(39)32(42)38-15-16-46-27(20-38)22-5-2-1-3-6-22/h1-3,5-6,8-13,18-19,25-27H,4,7,14-17,20H2,(H,37,40)(H2,43,44,45)/t25-,26-,27-/m0/s1.
What are the key properties of [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
[difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 698.69 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-[[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).