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

C29H32F2N3O6PS — CID 169067197

IUPAC[[2-[[(2S)-1-[(2S)-2-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-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)N1Cc2ccccc2C1
InChIInChI=1S/C29H32F2N3O6PS/c1-28(2,3)24(27(37)34-12-6-9-21(34)26(36)33-15-17-7-4-5-8-18(17)16-33)32-25(35)23-14-19-13-20(10-11-22(19)42-23)29(30,31)41(38,39)40/h4-5,7-8,10-11,13-14,21,24H,6,9,12,15-16H2,1-3H3,(H,32,35)(H2,38,39,40)/t21-,24+/m0/s1
InChIKeyFWUPVLWMLQPBOV-XUZZJYLKSA-N
MW619.63 g/mol
LogP4.81
Rot. Bonds6

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

[[2-[[(2S)-1-[(2S)-2-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067197) has the molecular formula C29H32F2N3O6PS and a molecular weight of 619.63 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-(1,3-dihydroisoindole-2-carbonyl)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-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067197
Molecular FormulaC29H32F2N3O6PS
Molecular Weight619.63 g/mol
Exact Mass619.17
IUPAC Name[[2-[[(2S)-1-[(2S)-2-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-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)N1Cc2ccccc2C1
InChIInChI=1S/C29H32F2N3O6PS/c1-28(2,3)24(27(37)34-12-6-9-21(34)26(36)33-15-17-7-4-5-8-18(17)16-33)32-25(35)23-14-19-13-20(10-11-22(19)42-23)29(30,31)41(38,39)40/h4-5,7-8,10-11,13-14,21,24H,6,9,12,15-16H2,1-3H3,(H,32,35)(H2,38,39,40)/t21-,24+/m0/s1
InChIKeyFWUPVLWMLQPBOV-XUZZJYLKSA-N
XLogP4.81
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.63
LogP ≤ 54.81
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-(1,3-dihydroisoindole-2-carbonyl)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-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067197) is [[2-[[(2S)-1-[(2S)-2-(1,3-dihydroisoindole-2-carbonyl)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-(1,3-dihydroisoindole-2-carbonyl)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-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-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)N1Cc2ccccc2C1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is FWUPVLWMLQPBOV-XUZZJYLKSA-N. The full InChI is InChI=1S/C29H32F2N3O6PS/c1-28(2,3)24(27(37)34-12-6-9-21(34)26(36)33-15-17-7-4-5-8-18(17)16-33)32-25(35)23-14-19-13-20(10-11-22(19)42-23)29(30,31)41(38,39)40/h4-5,7-8,10-11,13-14,21,24H,6,9,12,15-16H2,1-3H3,(H,32,35)(H2,38,39,40)/t21-,24+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2S)-2-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 619.63 g/mol, XLogP of 4.81, 6 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-(1,3-dihydroisoindole-2-carbonyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).