[difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C31H36F2N3O8PS — CID 169067110

IUPAC[difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C31H36F2N3O8PS/c1-30(2,3)26(34-27(38)25-14-19-13-20(9-10-24(19)46-25)31(32,33)45(41,42)43)29(40)36-16-21(37)15-22(36)28(39)35-11-12-44-23(17-35)18-7-5-4-6-8-18/h4-10,13-14,21-23,26,37H,11-12,15-17H2,1-3H3,(H,34,38)(H2,41,42,43)/t21-,22-,23-,26+/m0/s1
InChIKeyIHFORQBTLUVIRJ-TUGCOKMYSA-N
MW679.68 g/mol
LogP3.83
Rot. Bonds7

About [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067110) has the molecular formula C31H36F2N3O8PS and a molecular weight of 679.68 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
PubChem CID169067110
Molecular FormulaC31H36F2N3O8PS
Molecular Weight679.68 g/mol
Exact Mass679.19
IUPAC Name[difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C31H36F2N3O8PS/c1-30(2,3)26(34-27(38)25-14-19-13-20(9-10-24(19)46-25)31(32,33)45(41,42)43)29(40)36-16-21(37)15-22(36)28(39)35-11-12-44-23(17-35)18-7-5-4-6-8-18/h4-10,13-14,21-23,26,37H,11-12,15-17H2,1-3H3,(H,34,38)(H2,41,42,43)/t21-,22-,23-,26+/m0/s1
InChIKeyIHFORQBTLUVIRJ-TUGCOKMYSA-N
XLogP3.83
TPSA156.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.68
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067110) is [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1.
What is the InChIKey of [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
The InChIKey is IHFORQBTLUVIRJ-TUGCOKMYSA-N. The full InChI is InChI=1S/C31H36F2N3O8PS/c1-30(2,3)26(34-27(38)25-14-19-13-20(9-10-24(19)46-25)31(32,33)45(41,42)43)29(40)36-16-21(37)15-22(36)28(39)35-11-12-44-23(17-35)18-7-5-4-6-8-18/h4-10,13-14,21-23,26,37H,11-12,15-17H2,1-3H3,(H,34,38)(H2,41,42,43)/t21-,22-,23-,26+/m0/s1.
What are the key properties of [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?
[difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 679.68 g/mol, XLogP of 3.83, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[2-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).