2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid

C59H64F3N6O12PS — CID 169067432

About 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid

2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid (PubChem CID 169067432) has the molecular formula C59H64F3N6O12PS and a molecular weight of 1169.23 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid
• PubChem CID: 169067432
• Molecular Formula: C59H64F3N6O12PS
• Molecular Weight: 1169.23 g/mol
• Exact Mass: 1168.40
• IUPAC Name: 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid
• SMILES: CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C)ccc2s1)C(C)(C)C)c1ccc2cc(F)ccc2c1
• InChI: InChI=1S/C59H64F3N6O12PS/c1-57(2,3)50(64-52(72)47-32-38-29-39(19-23-46(38)82-47)59(61,62)81(77,78)80-34-79-56(76)58(4,5)6)55(75)67-27-12-16-45(67)54(74)66(41-21-18-36-30-40(60)20-17-37(36)31-41)28-25-49(70)65(7)26-10-8-9-13-35-14-11-15-42-43(35)33-68(53(42)73)44-22-24-48(69)63-51(44)71/h11,14-15,17-21,23,29-32,44-45,50H,8,10,12,16,22,24-28,33-34H2,1-7H3,(H,64,72)(H,77,78)(H,63,69,71)/t44?,45-,50+/m0/s1
• InChIKey: WXEKZTZFGLFXSN-HIJGHIPXSA-N
• XLogP: 8.60
• TPSA: 229.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.23
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid?

The IUPAC name of 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid (CID 169067432) is 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid?

The canonical SMILES for 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid is CN(CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C)ccc2s1)C(C)(C)C)c1ccc2cc(F)ccc2c1.

What is the InChIKey of 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid?

The InChIKey is WXEKZTZFGLFXSN-HIJGHIPXSA-N. The full InChI is InChI=1S/C59H64F3N6O12PS/c1-57(2,3)50(64-52(72)47-32-38-29-39(19-23-46(38)82-47)59(61,62)81(77,78)80-34-79-56(76)58(4,5)6)55(75)67-27-12-16-45(67)54(74)66(41-21-18-36-30-40(60)20-17-37(36)31-41)28-25-49(70)65(7)26-10-8-9-13-35-14-11-15-42-43(35)33-68(53(42)73)44-22-24-48(69)63-51(44)71/h11,14-15,17-21,23,29-32,44-45,50H,8,10,12,16,22,24-28,33-34H2,1-7H3,(H,64,72)(H,77,78)(H,63,69,71)/t44?,45-,50+/m0/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid?

2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid has a molecular weight of 1169.23 g/mol, XLogP of 8.60, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethoxy-[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]-(6-fluoronaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphinic acid is sourced from PubChem (CID 169067432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).