[[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

C57H57F2N6O13PS — CID 169067544

IUPAC[[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
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2cc(OCC(=O)NCCCCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C57H57F2N6O13PS/c1-56(2,3)49(62-51(69)46-29-36-26-38(16-20-45(36)80-46)57(58,59)79(74,75)76)55(73)64-30-37-27-39(17-15-35(37)28-43(64)54(72)63-23-24-77-44(31-63)34-12-8-6-9-13-34)78-32-48(67)60-22-10-5-4-7-11-33-14-18-40-41(25-33)53(71)65(52(40)70)42-19-21-47(66)61-50(42)68/h6,8-9,12-18,20,25-27,29,42-44,49H,4-5,10,19,21-24,28,30-32H2,1-3H3,(H,60,67)(H,62,69)(H,61,66,68)(H2,74,75,76)/t42?,43-,44-,49+/m0/s1
InChIKeyOVDNOWMQUAZCOQ-SKCLHMSQSA-N
MW1135.15 g/mol
LogP5.94
Rot. Bonds15

About [[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

[[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 (PubChem CID 169067544) has the molecular formula C57H57F2N6O13PS and a molecular weight of 1135.15 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID169067544
Molecular FormulaC57H57F2N6O13PS
Molecular Weight1135.15 g/mol
Exact Mass1134.34
IUPAC Name[[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
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2cc(OCC(=O)NCCCCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C57H57F2N6O13PS/c1-56(2,3)49(62-51(69)46-29-36-26-38(16-20-45(36)80-46)57(58,59)79(74,75)76)55(73)64-30-37-27-39(17-15-35(37)28-43(64)54(72)63-23-24-77-44(31-63)34-12-8-6-9-13-34)78-32-48(67)60-22-10-5-4-7-11-33-14-18-40-41(25-33)53(71)65(52(40)70)42-19-21-47(66)61-50(42)68/h6,8-9,12-18,20,25-27,29,42-44,49H,4-5,10,19,21-24,28,30-32H2,1-3H3,(H,60,67)(H,62,69)(H,61,66,68)(H2,74,75,76)/t42?,43-,44-,49+/m0/s1
InChIKeyOVDNOWMQUAZCOQ-SKCLHMSQSA-N
XLogP5.94
TPSA258.36 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.15
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-[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 with MolForge

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Related Compounds

[[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
[[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-[(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-[(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
[[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
[difluoro-[2-[[(2S)-1-[(3S)-3-[2-(4-fluoro-3-methylphenyl)morpholine-4-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169067153
[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
[difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
CID 169067421
[[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,4S)-4-[[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-7-azaspiro[3.5]nonan-2-yl]methoxy]-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 178077551
[[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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1Cc2cc(OCC(=O)NCCCCC#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1.
What is the InChIKey of [[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?
The InChIKey is OVDNOWMQUAZCOQ-SKCLHMSQSA-N. The full InChI is InChI=1S/C57H57F2N6O13PS/c1-56(2,3)49(62-51(69)46-29-36-26-38(16-20-45(36)80-46)57(58,59)79(74,75)76)55(73)64-30-37-27-39(17-15-35(37)28-43(64)54(72)63-23-24-77-44(31-63)34-12-8-6-9-13-34)78-32-48(67)60-22-10-5-4-7-11-33-14-18-40-41(25-33)53(71)65(52(40)70)42-19-21-47(66)61-50(42)68/h6,8-9,12-18,20,25-27,29,42-44,49H,4-5,10,19,21-24,28,30-32H2,1-3H3,(H,60,67)(H,62,69)(H,61,66,68)(H2,74,75,76)/t42?,43-,44-,49+/m0/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 1135.15 g/mol, XLogP of 5.94, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 169067544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).