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

C49H52BrF2N6O10PS — CID 166594173

IUPAC[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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)NCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C49H52BrF2N6O10PS/c1-48(2,3)42(55-44(62)39-27-30-26-31(14-20-38(30)70-39)49(51,52)69(66,67)68)47(65)57-24-9-13-37(57)46(64)56(33-17-15-32(50)16-18-33)25-22-40(59)53-23-7-5-4-6-10-29-11-8-12-34-35(29)28-58(45(34)63)36-19-21-41(60)54-43(36)61/h8,11-12,14-18,20,26-27,36-37,42H,4-5,7,9,13,19,21-25,28H2,1-3H3,(H,53,59)(H,55,62)(H,54,60,61)(H2,66,67,68)/t36?,37-,42+/m0/s1
InChIKeyYSAZNOUHNXURMZ-KUYIJJHHSA-N
MW1065.93 g/mol
LogP6.55
Rot. Bonds15

About [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166594173) has the molecular formula C49H52BrF2N6O10PS and a molecular weight of 1065.93 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID166594173
Molecular FormulaC49H52BrF2N6O10PS
Molecular Weight1065.93 g/mol
Exact Mass1064.24
IUPAC Name[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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)NCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C49H52BrF2N6O10PS/c1-48(2,3)42(55-44(62)39-27-30-26-31(14-20-38(30)70-39)49(51,52)69(66,67)68)47(65)57-24-9-13-37(57)46(64)56(33-17-15-32(50)16-18-33)25-22-40(59)53-23-7-5-4-6-10-29-11-8-12-34-35(29)28-58(45(34)63)36-19-21-41(60)54-43(36)61/h8,11-12,14-18,20,26-27,36-37,42H,4-5,7,9,13,19,21-25,28H2,1-3H3,(H,53,59)(H,55,62)(H,54,60,61)(H2,66,67,68)/t36?,37-,42+/m0/s1
InChIKeyYSAZNOUHNXURMZ-KUYIJJHHSA-N
XLogP6.55
TPSA222.83 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.93
LogP ≤ 56.55
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-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N~3~-(4-bromophenyl)-N,N-dimethyl-beta-alaninamide
CID 166594163
[[2-[[(2S)-1-[(2S)-2-[(3-bromophenyl)-[3-(dimethylamino)-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594164
[[2-[[(2S)-1-[(2S)-2-[[3-(dimethylamino)-3-oxopropyl]-(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594166
[[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
[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594172
[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594174
[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]piperidin-1-yl]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594175
[[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
[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-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 166594177
[[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynyl-methylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594178
[[2-[[(2S)-1-[(2S)-2-[[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594183
[[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]-naphthalen-2-ylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594184

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-ynylamino]-3-oxopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166594173) is [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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)NCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(Br)cc1.
What is the InChIKey of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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 YSAZNOUHNXURMZ-KUYIJJHHSA-N. The full InChI is InChI=1S/C49H52BrF2N6O10PS/c1-48(2,3)42(55-44(62)39-27-30-26-31(14-20-38(30)70-39)49(51,52)69(66,67)68)47(65)57-24-9-13-37(57)46(64)56(33-17-15-32(50)16-18-33)25-22-40(59)53-23-7-5-4-6-10-29-11-8-12-34-35(29)28-58(45(34)63)36-19-21-41(60)54-43(36)61/h8,11-12,14-18,20,26-27,36-37,42H,4-5,7,9,13,19,21-25,28H2,1-3H3,(H,53,59)(H,55,62)(H,54,60,61)(H2,66,67,68)/t36?,37-,42+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(2S)-2-[(4-bromophenyl)-[3-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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 1065.93 g/mol, XLogP of 6.55, 15 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-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hex-5-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 166594173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).