[[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C62H67F2N6O12PS — CID 169067419

IUPAC[[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-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)N1Cc2cc(OCC(=O)NCCCCCCCCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIInChI=1S/C62H67F2N6O12PS/c1-61(2,3)54(67-56(74)51-34-42-31-44(22-26-50(42)84-51)62(63,64)83(79,80)81)60(78)69-36-43-32-45(23-21-40(43)33-49(69)59(77)68-29-15-19-41(35-68)39-17-12-10-13-18-39)82-37-53(72)65-28-14-9-7-5-4-6-8-11-16-38-20-24-46-47(30-38)58(76)70(57(46)75)48-25-27-52(71)66-55(48)73/h10,12-13,17-18,20-24,26,30-32,34,41,48-49,54H,4-9,14-15,19,25,27-29,33,35-37H2,1-3H3,(H,65,72)(H,67,74)(H,66,71,73)(H2,79,80,81)/t41-,48?,49-,54+/m0/s1
InChIKeyISOOZSXFWZHUON-IDKULRBUSA-N
MW1189.28 g/mol
LogP8.31
Rot. Bonds19

About [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 169067419) has the molecular formula C62H67F2N6O12PS and a molecular weight of 1189.28 g/mol. Its IUPAC name is [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID169067419
Molecular FormulaC62H67F2N6O12PS
Molecular Weight1189.28 g/mol
Exact Mass1188.42
IUPAC Name[[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-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)N1Cc2cc(OCC(=O)NCCCCCCCCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIInChI=1S/C62H67F2N6O12PS/c1-61(2,3)54(67-56(74)51-34-42-31-44(22-26-50(42)84-51)62(63,64)83(79,80)81)60(78)69-36-43-32-45(23-21-40(43)33-49(69)59(77)68-29-15-19-41(35-68)39-17-12-10-13-18-39)82-37-53(72)65-28-14-9-7-5-4-6-8-11-16-38-20-24-46-47(30-38)58(76)70(57(46)75)48-25-27-52(71)66-55(48)73/h10,12-13,17-18,20-24,26,30-32,34,41,48-49,54H,4-9,14-15,19,25,27-29,33,35-37H2,1-3H3,(H,65,72)(H,67,74)(H,66,71,73)(H2,79,80,81)/t41-,48?,49-,54+/m0/s1
InChIKeyISOOZSXFWZHUON-IDKULRBUSA-N
XLogP8.31
TPSA249.13 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.28
LogP ≤ 58.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid with MolForge

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Related Compounds

[[2-[[(2S)-1-[(3S)-7-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]prop-2-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067626
[[2-[[(2S)-1-[(3S)-7-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-3-[(2R)-2-phenylmorpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067544
[[2-[[(2S)-1-[(2S,4S)-4-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]hex-5-ynylamino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067539
[[2-[[(2S)-1-[(2S,4S)-4-[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]undec-10-ynylamino]-2-oxoethoxy]-2-[(3R)-3-phenylpiperidine-1-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067538
[[2-[[(2S)-1-[(2S)-4-[3-[11-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]undec-10-ynylamino]-3-oxopropanoyl]-2-[(2R)-2-phenylmorpholine-4-carbonyl]piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067580
[difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169067423
[[2-[[(2S)-1-[(2S,4R)-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067455
[[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-iodophenyl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067534
[[2-[[(2S)-1-[(2S)-2-[(4-chloro-3-fluorophenyl)-[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 169067604
[[2-[[(2S)-1-[(2S)-2-[9-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]non-8-ynyl-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 166594180
[[2-[[(2S)-1-[(2S,4S)-2-[(4-bromophenyl)-[3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynylamino]-3-oxopropyl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067367
[[2-[[(2S,11R)-2-[[(2S)-5-amino-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynylamino]-1,5-dioxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 155180443

Frequently Asked Questions

What is the IUPAC name of [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 169067419) is [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-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-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-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)N1Cc2cc(OCC(=O)NCCCCCCCCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1.
What is the InChIKey of [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is ISOOZSXFWZHUON-IDKULRBUSA-N. The full InChI is InChI=1S/C62H67F2N6O12PS/c1-61(2,3)54(67-56(74)51-34-42-31-44(22-26-50(42)84-51)62(63,64)83(79,80)81)60(78)69-36-43-32-45(23-21-40(43)33-49(69)59(77)68-29-15-19-41(35-68)39-17-12-10-13-18-39)82-37-53(72)65-28-14-9-7-5-4-6-8-11-16-38-20-24-46-47(30-38)58(76)70(57(46)75)48-25-27-52(71)66-55(48)73/h10,12-13,17-18,20-24,26,30-32,34,41,48-49,54H,4-9,14-15,19,25,27-29,33,35-37H2,1-3H3,(H,65,72)(H,67,74)(H,66,71,73)(H2,79,80,81)/t41-,48?,49-,54+/m0/s1.
What are the key properties of [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1189.28 g/mol, XLogP of 8.31, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(2S)-1-[(3S)-7-[2-[10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]dec-9-ynylamino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 169067419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).