[[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

C51H53F2N6O10PS2 — CID 169067455

IUPAC[[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
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@H](OCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C51H53F2N6O10PS2/c1-50(2,3)43(56-46(63)40-25-32-24-33(19-21-39(32)71-40)51(52,53)70(66,67)68)48(65)58-28-34(26-38(58)45(62)57-49-54-27-41(72-49)31-15-10-8-11-16-31)69-23-12-7-5-4-6-9-14-30-17-13-18-35-36(30)29-59(47(35)64)37-20-22-42(60)55-44(37)61/h8,10-11,13,15-19,21,24-25,27,34,37-38,43H,4-7,12,20,22-23,26,28-29H2,1-3H3,(H,56,63)(H,54,57,62)(H,55,60,61)(H2,66,67,68)/t34-,37?,38+,43-/m1/s1
InChIKeyYHNYHJUWKRIZCB-OCQDEGBXSA-N
MW1043.12 g/mol
LogP7.78
Rot. Bonds16

About [[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

[[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 (PubChem CID 169067455) has the molecular formula C51H53F2N6O10PS2 and a molecular weight of 1043.12 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID169067455
Molecular FormulaC51H53F2N6O10PS2
Molecular Weight1043.12 g/mol
Exact Mass1042.30
IUPAC Name[[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
SMILESCC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@H](OCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)Nc1ncc(-c2ccccc2)s1
InChIInChI=1S/C51H53F2N6O10PS2/c1-50(2,3)43(56-46(63)40-25-32-24-33(19-21-39(32)71-40)51(52,53)70(66,67)68)48(65)58-28-34(26-38(58)45(62)57-49-54-27-41(72-49)31-15-10-8-11-16-31)69-23-12-7-5-4-6-9-14-30-17-13-18-35-36(30)29-59(47(35)64)37-20-22-42(60)55-44(37)61/h8,10-11,13,15-19,21,24-25,27,34,37-38,43H,4-7,12,20,22-23,26,28-29H2,1-3H3,(H,56,63)(H,54,57,62)(H,55,60,61)(H2,66,67,68)/t34-,37?,38+,43-/m1/s1
InChIKeyYHNYHJUWKRIZCB-OCQDEGBXSA-N
XLogP7.78
TPSA224.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.12
LogP ≤ 57.78
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-[(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 with MolForge

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Related Compounds

[[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
[[3-[[(2S)-1-[(2S,4R)-2-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]quinolin-6-yl]-difluoromethyl]phosphonic acid
CID 167109350
[[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)-3,3-dimethyl-1-oxo-1-[(2S,4R)-4-phenoxy-2-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 169067021
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidine-2-carboxylic acid
CID 169067370
[[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)-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,5S)-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]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 155180385
(3S,6S,9R,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1-benzothiophene-2-carbonyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165098468
[[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
[[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,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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@H](OCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)Nc1ncc(-c2ccccc2)s1.
What is the InChIKey of [[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?
The InChIKey is YHNYHJUWKRIZCB-OCQDEGBXSA-N. The full InChI is InChI=1S/C51H53F2N6O10PS2/c1-50(2,3)43(56-46(63)40-25-32-24-33(19-21-39(32)71-40)51(52,53)70(66,67)68)48(65)58-28-34(26-38(58)45(62)57-49-54-27-41(72-49)31-15-10-8-11-16-31)69-23-12-7-5-4-6-9-14-30-17-13-18-35-36(30)29-59(47(35)64)37-20-22-42(60)55-44(37)61/h8,10-11,13,15-19,21,24-25,27,34,37-38,43H,4-7,12,20,22-23,26,28-29H2,1-3H3,(H,56,63)(H,54,57,62)(H,55,60,61)(H2,66,67,68)/t34-,37?,38+,43-/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 1043.12 g/mol, XLogP of 7.78, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 169067455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).