[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C49H50BrF2N6O10PS — CID 166594176

About [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594176) has the molecular formula C49H50BrF2N6O10PS and a molecular weight of 1063.91 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]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-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 166594176
• Molecular Formula: C49H50BrF2N6O10PS
• Molecular Weight: 1063.91 g/mol
• Exact Mass: 1062.22
• IUPAC Name: [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N(CCC(=O)N1CC(CC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1)c1ccc(Br)cc1
• InChI: InChI=1S/C49H50BrF2N6O10PS/c1-48(2,3)42(54-44(62)39-24-30-23-31(12-18-38(30)70-39)49(51,52)69(66,67)68)47(65)57-21-6-11-37(57)46(64)56(33-15-13-32(50)14-16-33)22-20-41(60)55-25-28(26-55)7-4-8-29-9-5-10-34-35(29)27-58(45(34)63)36-17-19-40(59)53-43(36)61/h5,9-10,12-16,18,23-24,28,36-37,42H,6-7,11,17,19-22,25-27H2,1-3H3,(H,54,62)(H,53,59,61)(H2,66,67,68)/t36?,37-,42+/m0/s1
• InChIKey: USPYKBNVXPWCQY-KUYIJJHHSA-N
• XLogP: 6.11
• TPSA: 214.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.91
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]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-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594176) is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]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-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]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-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]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)N(CCC(=O)N1CC(CC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C1)c1ccc(Br)cc1.

What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is USPYKBNVXPWCQY-KUYIJJHHSA-N. The full InChI is InChI=1S/C49H50BrF2N6O10PS/c1-48(2,3)42(54-44(62)39-24-30-23-31(12-18-38(30)70-39)49(51,52)69(66,67)68)47(65)57-21-6-11-37(57)46(64)56(33-15-13-32(50)14-16-33)22-20-41(60)55-25-28(26-55)7-4-8-29-9-5-10-34-35(29)27-58(45(34)63)36-17-19-40(59)53-43(36)61/h5,9-10,12-16,18,23-24,28,36-37,42H,6-7,11,17,19-22,25-27H2,1-3H3,(H,54,62)(H,53,59,61)(H2,66,67,68)/t36?,37-,42+/m0/s1.

What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1063.91 g/mol, XLogP of 6.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]azetidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166594176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).