[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C48H50F3N6O10PS — CID 169067469

IUPAC[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]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)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(F)cc1
InChIInChI=1S/C48H50F3N6O10PS/c1-47(2,3)41(54-43(61)38-26-29-25-30(13-19-37(29)69-38)48(50,51)68(65,66)67)46(64)56-23-8-12-36(56)45(63)55(32-16-14-31(49)15-17-32)24-21-39(58)52-22-6-4-5-9-28-10-7-11-33-34(28)27-57(44(33)62)35-18-20-40(59)53-42(35)60/h7,10-11,13-17,19,25-26,35-36,41H,4,6,8,12,18,20-24,27H2,1-3H3,(H,52,58)(H,54,61)(H,53,59,60)(H2,65,66,67)/t35?,36-,41+/m0/s1
InChIKeyHAPQXCZVCPYDQI-DCCNWUIXSA-N
MW990.99 g/mol
LogP5.54
Rot. Bonds14

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

[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067469) has the molecular formula C48H50F3N6O10PS and a molecular weight of 990.99 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)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-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067469
Molecular FormulaC48H50F3N6O10PS
Molecular Weight990.99 g/mol
Exact Mass990.30
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]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)N(CCC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(F)cc1
InChIInChI=1S/C48H50F3N6O10PS/c1-47(2,3)41(54-43(61)38-26-29-25-30(13-19-37(29)69-38)48(50,51)68(65,66)67)46(64)56-23-8-12-36(56)45(63)55(32-16-14-31(49)15-17-32)24-21-39(58)52-22-6-4-5-9-28-10-7-11-33-34(28)27-57(44(33)62)35-18-20-40(59)53-42(35)60/h7,10-11,13-17,19,25-26,35-36,41H,4,6,8,12,18,20-24,27H2,1-3H3,(H,52,58)(H,54,61)(H,53,59,60)(H2,65,66,67)/t35?,36-,41+/m0/s1
InChIKeyHAPQXCZVCPYDQI-DCCNWUIXSA-N
XLogP5.54
TPSA222.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.99
LogP ≤ 55.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)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-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067469) is [[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)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-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)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-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)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)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(F)cc1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is HAPQXCZVCPYDQI-DCCNWUIXSA-N. The full InChI is InChI=1S/C48H50F3N6O10PS/c1-47(2,3)41(54-43(61)38-26-29-25-30(13-19-37(29)69-38)48(50,51)68(65,66)67)46(64)56-23-8-12-36(56)45(63)55(32-16-14-31(49)15-17-32)24-21-39(58)52-22-6-4-5-9-28-10-7-11-33-34(28)27-57(44(33)62)35-18-20-40(59)53-42(35)60/h7,10-11,13-17,19,25-26,35-36,41H,4,6,8,12,18,20-24,27H2,1-3H3,(H,52,58)(H,54,61)(H,53,59,60)(H2,65,66,67)/t35?,36-,41+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 990.99 g/mol, XLogP of 5.54, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-(4-fluorophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).