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

C47H48BrF2N6O10PS — CID 166594171

IUPAC[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-3-oxopropyl]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)NCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C47H48BrF2N6O10PS/c1-46(2,3)40(53-42(60)37-25-28-24-29(12-18-36(28)68-37)47(49,50)67(64,65)66)45(63)55-22-7-11-35(55)44(62)54(31-15-13-30(48)14-16-31)23-20-38(57)51-21-5-4-8-27-9-6-10-32-33(27)26-56(43(32)61)34-17-19-39(58)52-41(34)59/h6,9-10,12-16,18,24-25,34-35,40H,5,7,11,17,19-23,26H2,1-3H3,(H,51,57)(H,53,60)(H,52,58,59)(H2,64,65,66)/t34?,35-,40+/m0/s1
InChIKeyWHXKEQBPZHOVPT-TUCHNYEJSA-N
MW1037.87 g/mol
LogP5.77
Rot. Bonds13

About [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594171) has the molecular formula C47H48BrF2N6O10PS and a molecular weight of 1037.87 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID166594171
Molecular FormulaC47H48BrF2N6O10PS
Molecular Weight1037.87 g/mol
Exact Mass1036.20
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-3-oxopropyl]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)NCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C47H48BrF2N6O10PS/c1-46(2,3)40(53-42(60)37-25-28-24-29(12-18-36(28)68-37)47(49,50)67(64,65)66)45(63)55-22-7-11-35(55)44(62)54(31-15-13-30(48)14-16-31)23-20-38(57)51-21-5-4-8-27-9-6-10-32-33(27)26-56(43(32)61)34-17-19-39(58)52-41(34)59/h6,9-10,12-16,18,24-25,34-35,40H,5,7,11,17,19-23,26H2,1-3H3,(H,51,57)(H,53,60)(H,52,58,59)(H2,64,65,66)/t34?,35-,40+/m0/s1
InChIKeyWHXKEQBPZHOVPT-TUCHNYEJSA-N
XLogP5.77
TPSA222.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.87
LogP ≤ 55.77
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'}

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594171) is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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)NCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is WHXKEQBPZHOVPT-TUCHNYEJSA-N. The full InChI is InChI=1S/C47H48BrF2N6O10PS/c1-46(2,3)40(53-42(60)37-25-28-24-29(12-18-36(28)68-37)47(49,50)67(64,65)66)45(63)55-22-7-11-35(55)44(62)54(31-15-13-30(48)14-16-31)23-20-38(57)51-21-5-4-8-27-9-6-10-32-33(27)26-56(43(32)61)34-17-19-39(58)52-41(34)59/h6,9-10,12-16,18,24-25,34-35,40H,5,7,11,17,19-23,26H2,1-3H3,(H,51,57)(H,53,60)(H,52,58,59)(H2,64,65,66)/t34?,35-,40+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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 1037.87 g/mol, XLogP of 5.77, 13 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-[(4-bromophenyl)-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynylamino]-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 166594171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).