[[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C29H34F2N3O6PS — CID 166594157

IUPAC[[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C
InChIInChI=1S/C29H34F2N3O6PS/c1-28(2,3)24(27(37)34-14-8-11-21(34)26(36)33(4)17-18-9-6-5-7-10-18)32-25(35)23-16-19-15-20(12-13-22(19)42-23)29(30,31)41(38,39)40/h5-7,9-10,12-13,15-16,21,24H,8,11,14,17H2,1-4H3,(H,32,35)(H2,38,39,40)/t21-,24+/m0/s1
InChIKeyVSJVUDLHRUOQNE-XUZZJYLKSA-N
MW621.64 g/mol
LogP4.92
Rot. Bonds8

About [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594157) has the molecular formula C29H34F2N3O6PS and a molecular weight of 621.64 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID166594157
Molecular FormulaC29H34F2N3O6PS
Molecular Weight621.64 g/mol
Exact Mass621.19
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C
InChIInChI=1S/C29H34F2N3O6PS/c1-28(2,3)24(27(37)34-14-8-11-21(34)26(36)33(4)17-18-9-6-5-7-10-18)32-25(35)23-16-19-15-20(12-13-22(19)42-23)29(30,31)41(38,39)40/h5-7,9-10,12-13,15-16,21,24H,8,11,14,17H2,1-4H3,(H,32,35)(H2,38,39,40)/t21-,24+/m0/s1
InChIKeyVSJVUDLHRUOQNE-XUZZJYLKSA-N
XLogP4.92
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.64
LogP ≤ 54.92
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)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594157) is [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is VSJVUDLHRUOQNE-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H34F2N3O6PS/c1-28(2,3)24(27(37)34-14-8-11-21(34)26(36)33(4)17-18-9-6-5-7-10-18)32-25(35)23-16-19-15-20(12-13-22(19)42-23)29(30,31)41(38,39)40/h5-7,9-10,12-13,15-16,21,24H,8,11,14,17H2,1-4H3,(H,32,35)(H2,38,39,40)/t21-,24+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 621.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2S)-2-[benzyl(methyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).